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

C42H47N7O10 — CID 143266234

IUPAC1-formyloxyethyl 3-[[4-[2-[(Z)-N'-[amino-[2-(nitrooxymethyl)benzoyl]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(=O)c2ccccc2CO[N+](=O)[O-])cc1.COC1CCCCC1
InChIInChI=1S/C35H33N7O9.C7H14O/c1-3-48-35-38-30-14-8-13-29(34(45)51-22(2)49-21-43)31(30)40(35)19-23-15-17-24(18-16-23)26-10-6-7-12-28(26)32(36)39-41(37)33(44)27-11-5-4-9-25(27)20-50-42(46)47;1-8-7-5-3-2-4-6-7/h4-18,21-22H,3,19-20,37H2,1-2H3,(H2,36,39);7H,2-6H2,1H3
InChIKeyPPRDZXUSMHSVMO-UHFFFAOYSA-N
MW809.88 g/mol
LogP6.14
Rot. Bonds16

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

1-formyloxyethyl 3-[[4-[2-[(Z)-N'-[amino-[2-(nitrooxymethyl)benzoyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate;methoxycyclohexane (PubChem CID 143266234) has the molecular formula C42H47N7O10 and a molecular weight of 809.88 g/mol. Its IUPAC name is 1-formyloxyethyl 3-[[4-[2-[(Z)-N'-[amino-[2-(nitrooxymethyl)benzoyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate;methoxycyclohexane.

Molecular Properties

Compound Name1-formyloxyethyl 3-[[4-[2-[(Z)-N'-[amino-[2-(nitrooxymethyl)benzoyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate;methoxycyclohexane
PubChem CID143266234
Molecular FormulaC42H47N7O10
Molecular Weight809.88 g/mol
Exact Mass809.34
IUPAC Name1-formyloxyethyl 3-[[4-[2-[(Z)-N'-[amino-[2-(nitrooxymethyl)benzoyl]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(=O)c2ccccc2CO[N+](=O)[O-])cc1.COC1CCCCC1
InChIInChI=1S/C35H33N7O9.C7H14O/c1-3-48-35-38-30-14-8-13-29(34(45)51-22(2)49-21-43)31(30)40(35)19-23-15-17-24(18-16-23)26-10-6-7-12-28(26)32(36)39-41(37)33(44)27-11-5-4-9-25(27)20-50-42(46)47;1-8-7-5-3-2-4-6-7/h4-18,21-22H,3,19-20,37H2,1-2H3,(H2,36,39);7H,2-6H2,1H3
InChIKeyPPRDZXUSMHSVMO-UHFFFAOYSA-N
XLogP6.14
TPSA225.96 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500809.88
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'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'}

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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
CID 143266235
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
1-[2-(nitrooxymethyl)phenoxy]carbonyloxyethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 11365931
[4-(nitrooxymethyl)phenyl]methyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 11307973
4-nitrooxybutyl 3-[[4-[2-[(Z)-N'-[amino-[[3-(nitrooxymethyl)phenoxy]carbonyloxymethyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate
CID 143266648
1-cyclohexyloxycarbonyloxyethyl 2-ethoxy-3-[[4-[2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 58370375
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
methyl 2-ethoxy-3-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]benzimidazole-4-carboxylate
CID 15654679
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-cyclohexyloxycarbonyloxyethyl 3-[[4-[2-[2-[1-[2-[(dihydroxyamino)oxymethyl]phenoxy]carbonyloxyethyl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate
CID 70324144
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-[2-(nitrooxymethyl)benzoyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate;methoxycyclohexane?
The IUPAC name of 1-formyloxyethyl 3-[[4-[2-[(Z)-N'-[amino-[2-(nitrooxymethyl)benzoyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate;methoxycyclohexane (CID 143266234) is 1-formyloxyethyl 3-[[4-[2-[(Z)-N'-[amino-[2-(nitrooxymethyl)benzoyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate;methoxycyclohexane.
What is the SMILES notation for 1-formyloxyethyl 3-[[4-[2-[(Z)-N'-[amino-[2-(nitrooxymethyl)benzoyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate;methoxycyclohexane?
The canonical SMILES for 1-formyloxyethyl 3-[[4-[2-[(Z)-N'-[amino-[2-(nitrooxymethyl)benzoyl]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(=O)c2ccccc2CO[N+](=O)[O-])cc1.COC1CCCCC1.
What is the InChIKey of 1-formyloxyethyl 3-[[4-[2-[(Z)-N'-[amino-[2-(nitrooxymethyl)benzoyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate;methoxycyclohexane?
The InChIKey is PPRDZXUSMHSVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N7O9.C7H14O/c1-3-48-35-38-30-14-8-13-29(34(45)51-22(2)49-21-43)31(30)40(35)19-23-15-17-24(18-16-23)26-10-6-7-12-28(26)32(36)39-41(37)33(44)27-11-5-4-9-25(27)20-50-42(46)47;1-8-7-5-3-2-4-6-7/h4-18,21-22H,3,19-20,37H2,1-2H3,(H2,36,39);7H,2-6H2,1H3.
What are the key properties of 1-formyloxyethyl 3-[[4-[2-[(Z)-N'-[amino-[2-(nitrooxymethyl)benzoyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate;methoxycyclohexane?
1-formyloxyethyl 3-[[4-[2-[(Z)-N'-[amino-[2-(nitrooxymethyl)benzoyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate;methoxycyclohexane has a molecular weight of 809.88 g/mol, XLogP of 6.14, 16 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-formyloxyethyl 3-[[4-[2-[(Z)-N'-[amino-[2-(nitrooxymethyl)benzoyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate;methoxycyclohexane is sourced from PubChem (CID 143266234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).