2-amino-4-(1-cyclohexylbenzimidazol-5-yl)-6-[2-methoxyethyl(methyl)amino]-3-nitrobenzamide

C24H30N6O4 — CID 118338418

IUPAC2-amino-4-(1-cyclohexylbenzimidazol-5-yl)-6-[2-methoxyethyl(methyl)amino]-3-nitrobenzamide
SMILESCOCCN(C)c1cc(-c2ccc3c(c2)ncn3C2CCCCC2)c([N+](=O)[O-])c(N)c1C(N)=O
InChIInChI=1S/C24H30N6O4/c1-28(10-11-34-2)20-13-17(23(30(32)33)22(25)21(20)24(26)31)15-8-9-19-18(12-15)27-14-29(19)16-6-4-3-5-7-16/h8-9,12-14,16H,3-7,10-11,25H2,1-2H3,(H2,26,31)
InChIKeyMOAXIEXKBWTIKX-UHFFFAOYSA-N
MW466.54 g/mol
LogP3.88
Rot. Bonds8

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

2-amino-4-(1-cyclohexylbenzimidazol-5-yl)-6-[2-methoxyethyl(methyl)amino]-3-nitrobenzamide (PubChem CID 118338418) has the molecular formula C24H30N6O4 and a molecular weight of 466.54 g/mol. Its IUPAC name is 2-amino-4-(1-cyclohexylbenzimidazol-5-yl)-6-[2-methoxyethyl(methyl)amino]-3-nitrobenzamide.

Molecular Properties

Compound Name2-amino-4-(1-cyclohexylbenzimidazol-5-yl)-6-[2-methoxyethyl(methyl)amino]-3-nitrobenzamide
PubChem CID118338418
Molecular FormulaC24H30N6O4
Molecular Weight466.54 g/mol
Exact Mass466.23
IUPAC Name2-amino-4-(1-cyclohexylbenzimidazol-5-yl)-6-[2-methoxyethyl(methyl)amino]-3-nitrobenzamide
SMILESCOCCN(C)c1cc(-c2ccc3c(c2)ncn3C2CCCCC2)c([N+](=O)[O-])c(N)c1C(N)=O
InChIInChI=1S/C24H30N6O4/c1-28(10-11-34-2)20-13-17(23(30(32)33)22(25)21(20)24(26)31)15-8-9-19-18(12-15)27-14-29(19)16-6-4-3-5-7-16/h8-9,12-14,16H,3-7,10-11,25H2,1-2H3,(H2,26,31)
InChIKeyMOAXIEXKBWTIKX-UHFFFAOYSA-N
XLogP3.88
TPSA142.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(1-cyclohexylbenzimidazol-5-yl)-6-[2-methoxyethyl(methyl)amino]-3-nitrobenzamide?
The IUPAC name of 2-amino-4-(1-cyclohexylbenzimidazol-5-yl)-6-[2-methoxyethyl(methyl)amino]-3-nitrobenzamide (CID 118338418) is 2-amino-4-(1-cyclohexylbenzimidazol-5-yl)-6-[2-methoxyethyl(methyl)amino]-3-nitrobenzamide.
What is the SMILES notation for 2-amino-4-(1-cyclohexylbenzimidazol-5-yl)-6-[2-methoxyethyl(methyl)amino]-3-nitrobenzamide?
The canonical SMILES for 2-amino-4-(1-cyclohexylbenzimidazol-5-yl)-6-[2-methoxyethyl(methyl)amino]-3-nitrobenzamide is COCCN(C)c1cc(-c2ccc3c(c2)ncn3C2CCCCC2)c([N+](=O)[O-])c(N)c1C(N)=O.
What is the InChIKey of 2-amino-4-(1-cyclohexylbenzimidazol-5-yl)-6-[2-methoxyethyl(methyl)amino]-3-nitrobenzamide?
The InChIKey is MOAXIEXKBWTIKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O4/c1-28(10-11-34-2)20-13-17(23(30(32)33)22(25)21(20)24(26)31)15-8-9-19-18(12-15)27-14-29(19)16-6-4-3-5-7-16/h8-9,12-14,16H,3-7,10-11,25H2,1-2H3,(H2,26,31).
What are the key properties of 2-amino-4-(1-cyclohexylbenzimidazol-5-yl)-6-[2-methoxyethyl(methyl)amino]-3-nitrobenzamide?
2-amino-4-(1-cyclohexylbenzimidazol-5-yl)-6-[2-methoxyethyl(methyl)amino]-3-nitrobenzamide has a molecular weight of 466.54 g/mol, XLogP of 3.88, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(1-cyclohexylbenzimidazol-5-yl)-6-[2-methoxyethyl(methyl)amino]-3-nitrobenzamide is sourced from PubChem (CID 118338418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).