methyl 2-amino-4-(1-cyclohexylbenzimidazol-5-yl)-6-[2-hydroxyethyl(methyl)amino]-3-nitrobenzoate

C24H29N5O5 — CID 118338237

IUPACmethyl 2-amino-4-(1-cyclohexylbenzimidazol-5-yl)-6-[2-hydroxyethyl(methyl)amino]-3-nitrobenzoate
SMILESCOC(=O)c1c(N(C)CCO)cc(-c2ccc3c(c2)ncn3C2CCCCC2)c([N+](=O)[O-])c1N
InChIInChI=1S/C24H29N5O5/c1-27(10-11-30)20-13-17(23(29(32)33)22(25)21(20)24(31)34-2)15-8-9-19-18(12-15)26-14-28(19)16-6-4-3-5-7-16/h8-9,12-14,16,30H,3-7,10-11,25H2,1-2H3
InChIKeyFWKDQGNOPFYYIW-UHFFFAOYSA-N
MW467.53 g/mol
LogP3.91
Rot. Bonds7

About methyl 2-amino-4-(1-cyclohexylbenzimidazol-5-yl)-6-[2-hydroxyethyl(methyl)amino]-3-nitrobenzoate

methyl 2-amino-4-(1-cyclohexylbenzimidazol-5-yl)-6-[2-hydroxyethyl(methyl)amino]-3-nitrobenzoate (PubChem CID 118338237) has the molecular formula C24H29N5O5 and a molecular weight of 467.53 g/mol. Its IUPAC name is methyl 2-amino-4-(1-cyclohexylbenzimidazol-5-yl)-6-[2-hydroxyethyl(methyl)amino]-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-amino-4-(1-cyclohexylbenzimidazol-5-yl)-6-[2-hydroxyethyl(methyl)amino]-3-nitrobenzoate
PubChem CID118338237
Molecular FormulaC24H29N5O5
Molecular Weight467.53 g/mol
Exact Mass467.22
IUPAC Namemethyl 2-amino-4-(1-cyclohexylbenzimidazol-5-yl)-6-[2-hydroxyethyl(methyl)amino]-3-nitrobenzoate
SMILESCOC(=O)c1c(N(C)CCO)cc(-c2ccc3c(c2)ncn3C2CCCCC2)c([N+](=O)[O-])c1N
InChIInChI=1S/C24H29N5O5/c1-27(10-11-30)20-13-17(23(29(32)33)22(25)21(20)24(31)34-2)15-8-9-19-18(12-15)26-14-28(19)16-6-4-3-5-7-16/h8-9,12-14,16,30H,3-7,10-11,25H2,1-2H3
InChIKeyFWKDQGNOPFYYIW-UHFFFAOYSA-N
XLogP3.91
TPSA136.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 135723831
methyl 2-ethoxy-3-[[4-[2-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 10648634
Methyl 2-ethoxy-1-((2'-hydroxy-amidinobiphenyl-4-yl)methyl)-1H-benzimidazole-7-carboxylate
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US10301305, Example 55
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Methyl 2-[4-[(4-nitro-2-propylbenzimidazol-1-yl)methyl]phenyl]benzoate
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CID 18693013
methyl 2-ethoxy-3-[[4-[2-(C-ethoxycarbonimidoyl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
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CID 60198726
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methyl 2-ethoxy-3-[[4-[2-[(Z)-N'-ethoxycarbonyloxycarbamimidoyl]phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 88075089
Methyl 2-ethoxy-1-((2'-(N-hydroxycarbamimidoyl)-[1,1'-biphenyl]-4-yl)methyl)-1H-benzo[d]imidazole-7-carboxylate
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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-(1-cyclohexylbenzimidazol-5-yl)-6-[2-hydroxyethyl(methyl)amino]-3-nitrobenzoate?
The IUPAC name of methyl 2-amino-4-(1-cyclohexylbenzimidazol-5-yl)-6-[2-hydroxyethyl(methyl)amino]-3-nitrobenzoate (CID 118338237) is methyl 2-amino-4-(1-cyclohexylbenzimidazol-5-yl)-6-[2-hydroxyethyl(methyl)amino]-3-nitrobenzoate.
What is the SMILES notation for methyl 2-amino-4-(1-cyclohexylbenzimidazol-5-yl)-6-[2-hydroxyethyl(methyl)amino]-3-nitrobenzoate?
The canonical SMILES for methyl 2-amino-4-(1-cyclohexylbenzimidazol-5-yl)-6-[2-hydroxyethyl(methyl)amino]-3-nitrobenzoate is COC(=O)c1c(N(C)CCO)cc(-c2ccc3c(c2)ncn3C2CCCCC2)c([N+](=O)[O-])c1N.
What is the InChIKey of methyl 2-amino-4-(1-cyclohexylbenzimidazol-5-yl)-6-[2-hydroxyethyl(methyl)amino]-3-nitrobenzoate?
The InChIKey is FWKDQGNOPFYYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O5/c1-27(10-11-30)20-13-17(23(29(32)33)22(25)21(20)24(31)34-2)15-8-9-19-18(12-15)26-14-28(19)16-6-4-3-5-7-16/h8-9,12-14,16,30H,3-7,10-11,25H2,1-2H3.
What are the key properties of methyl 2-amino-4-(1-cyclohexylbenzimidazol-5-yl)-6-[2-hydroxyethyl(methyl)amino]-3-nitrobenzoate?
methyl 2-amino-4-(1-cyclohexylbenzimidazol-5-yl)-6-[2-hydroxyethyl(methyl)amino]-3-nitrobenzoate has a molecular weight of 467.53 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-(1-cyclohexylbenzimidazol-5-yl)-6-[2-hydroxyethyl(methyl)amino]-3-nitrobenzoate is sourced from PubChem (CID 118338237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).