1-formyloxyethyl 3-[[4-[2-[(Z)-N'-[amino-[1-[[4-(nitrooxymethyl)phenyl]methoxycarbonyloxy]ethyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate;methoxycyclohexane

C45H53N7O12 — CID 143266563

IUPAC1-formyloxyethyl 3-[[4-[2-[(Z)-N'-[amino-[1-[[4-(nitrooxymethyl)phenyl]methoxycarbonyloxy]ethyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate;methoxycyclohexane
SMILESCCOc1nc2cccc(C(=O)OC(C)OC=O)c2n1Cc1ccc(-c2ccccc2/C(N)=N/N(N)C(C)OC(=O)OCc2ccc(CO[N+](=O)[O-])cc2)cc1.COC1CCCCC1
InChIInChI=1S/C38H39N7O11.C7H14O/c1-4-51-37-41-33-11-7-10-32(36(47)56-25(3)53-23-46)34(33)43(37)20-26-16-18-29(19-17-26)30-8-5-6-9-31(30)35(39)42-44(40)24(2)55-38(48)52-21-27-12-14-28(15-13-27)22-54-45(49)50;1-8-7-5-3-2-4-6-7/h5-19,23-25H,4,20-22,40H2,1-3H3,(H2,39,42);7H,2-6H2,1H3
InChIKeyZZRUMSDFHBBFNX-UHFFFAOYSA-N
MW883.96 g/mol
LogP7.00
Rot. Bonds19

About 1-formyloxyethyl 3-[[4-[2-[(Z)-N'-[amino-[1-[[4-(nitrooxymethyl)phenyl]methoxycarbonyloxy]ethyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate;methoxycyclohexane

1-formyloxyethyl 3-[[4-[2-[(Z)-N'-[amino-[1-[[4-(nitrooxymethyl)phenyl]methoxycarbonyloxy]ethyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate;methoxycyclohexane (PubChem CID 143266563) has the molecular formula C45H53N7O12 and a molecular weight of 883.96 g/mol. Its IUPAC name is 1-formyloxyethyl 3-[[4-[2-[(Z)-N'-[amino-[1-[[4-(nitrooxymethyl)phenyl]methoxycarbonyloxy]ethyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate;methoxycyclohexane.

Molecular Properties

Compound Name1-formyloxyethyl 3-[[4-[2-[(Z)-N'-[amino-[1-[[4-(nitrooxymethyl)phenyl]methoxycarbonyloxy]ethyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate;methoxycyclohexane
PubChem CID143266563
Molecular FormulaC45H53N7O12
Molecular Weight883.96 g/mol
Exact Mass883.38
IUPAC Name1-formyloxyethyl 3-[[4-[2-[(Z)-N'-[amino-[1-[[4-(nitrooxymethyl)phenyl]methoxycarbonyloxy]ethyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate;methoxycyclohexane
SMILESCCOc1nc2cccc(C(=O)OC(C)OC=O)c2n1Cc1ccc(-c2ccccc2/C(N)=N/N(N)C(C)OC(=O)OCc2ccc(CO[N+](=O)[O-])cc2)cc1.COC1CCCCC1
InChIInChI=1S/C38H39N7O11.C7H14O/c1-4-51-37-41-33-11-7-10-32(36(47)56-25(3)53-23-46)34(33)43(37)20-26-16-18-29(19-17-26)30-8-5-6-9-31(30)35(39)42-44(40)24(2)55-38(48)52-21-27-12-14-28(15-13-27)22-54-45(49)50;1-8-7-5-3-2-4-6-7/h5-19,23-25H,4,20-22,40H2,1-3H3,(H2,39,42);7H,2-6H2,1H3
InChIKeyZZRUMSDFHBBFNX-UHFFFAOYSA-N
XLogP7.00
TPSA244.42 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds19
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500883.96
LogP ≤ 57.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-formyloxyethyl 3-[[4-[2-[(Z)-N'-[amino-[1-[[4-(nitrooxymethyl)phenyl]methoxycarbonyloxy]ethyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate;methoxycyclohexane with MolForge

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Related Compounds

1-formyloxyethyl 3-[[4-[2-[(Z)-N'-[amino-[2-(nitrooxymethyl)benzoyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate;methoxycyclohexane
CID 143266234
1-formyloxyethyl 3-[[4-[2-[(Z)-N'-[amino-[2-(nitrooxymethyl)benzoyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate
CID 143266235
4-nitrooxybutyl 3-[[4-[2-[(Z)-N'-[amino-[[3-(nitrooxymethyl)phenoxy]carbonyloxymethyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate
CID 143266648
[4-(nitrooxymethyl)phenyl]methyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 11307973
1-cyclohexyloxycarbonyloxyethyl 2-ethoxy-3-[[4-[2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 58370375
1-[2-(nitrooxymethyl)phenoxy]carbonyloxyethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 11365931
1-cyclohexyloxycarbonyloxyethyl 3-[[4-[2-(1-benzyltetrazol-5-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate;ethane
CID 159735340
1-cyclohexyloxycarbonyloxyethyl 2-ethoxy-3-[[4-[2-[1-tris(prop-2-enyl)silyltetrazol-5-yl]phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 69423131
1-[(1R,3S,4S)-3-methoxy-4-nitrooxycyclopentanecarbonyl]oxyethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 46209428
1-cyclohexyloxycarbonyloxyethyl 3-[[4-[2-[2-[3-(dihydroxyamino)oxypropanoyl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate
CID 70324312
methyl 2-ethoxy-3-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]benzimidazole-4-carboxylate
CID 15654679
1-(oxan-3-yloxycarbonyloxy)ethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 24797478

Frequently Asked Questions

What is the IUPAC name of 1-formyloxyethyl 3-[[4-[2-[(Z)-N'-[amino-[1-[[4-(nitrooxymethyl)phenyl]methoxycarbonyloxy]ethyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate;methoxycyclohexane?
The IUPAC name of 1-formyloxyethyl 3-[[4-[2-[(Z)-N'-[amino-[1-[[4-(nitrooxymethyl)phenyl]methoxycarbonyloxy]ethyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate;methoxycyclohexane (CID 143266563) is 1-formyloxyethyl 3-[[4-[2-[(Z)-N'-[amino-[1-[[4-(nitrooxymethyl)phenyl]methoxycarbonyloxy]ethyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate;methoxycyclohexane.
What is the SMILES notation for 1-formyloxyethyl 3-[[4-[2-[(Z)-N'-[amino-[1-[[4-(nitrooxymethyl)phenyl]methoxycarbonyloxy]ethyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate;methoxycyclohexane?
The canonical SMILES for 1-formyloxyethyl 3-[[4-[2-[(Z)-N'-[amino-[1-[[4-(nitrooxymethyl)phenyl]methoxycarbonyloxy]ethyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate;methoxycyclohexane is CCOc1nc2cccc(C(=O)OC(C)OC=O)c2n1Cc1ccc(-c2ccccc2/C(N)=N/N(N)C(C)OC(=O)OCc2ccc(CO[N+](=O)[O-])cc2)cc1.COC1CCCCC1.
What is the InChIKey of 1-formyloxyethyl 3-[[4-[2-[(Z)-N'-[amino-[1-[[4-(nitrooxymethyl)phenyl]methoxycarbonyloxy]ethyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate;methoxycyclohexane?
The InChIKey is ZZRUMSDFHBBFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39N7O11.C7H14O/c1-4-51-37-41-33-11-7-10-32(36(47)56-25(3)53-23-46)34(33)43(37)20-26-16-18-29(19-17-26)30-8-5-6-9-31(30)35(39)42-44(40)24(2)55-38(48)52-21-27-12-14-28(15-13-27)22-54-45(49)50;1-8-7-5-3-2-4-6-7/h5-19,23-25H,4,20-22,40H2,1-3H3,(H2,39,42);7H,2-6H2,1H3.
What are the key properties of 1-formyloxyethyl 3-[[4-[2-[(Z)-N'-[amino-[1-[[4-(nitrooxymethyl)phenyl]methoxycarbonyloxy]ethyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate;methoxycyclohexane?
1-formyloxyethyl 3-[[4-[2-[(Z)-N'-[amino-[1-[[4-(nitrooxymethyl)phenyl]methoxycarbonyloxy]ethyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate;methoxycyclohexane has a molecular weight of 883.96 g/mol, XLogP of 7.00, 19 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-formyloxyethyl 3-[[4-[2-[(Z)-N'-[amino-[1-[[4-(nitrooxymethyl)phenyl]methoxycarbonyloxy]ethyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate;methoxycyclohexane is sourced from PubChem (CID 143266563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).