4-[[(E)-[1-[[1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]-N,N-dimethylbenzamide

C30H31N5O4 — CID 23517085

IUPAC4-[[(E)-[1-[[1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]-N,N-dimethylbenzamide
SMILESCOCCCn1c(CN2C(=O)/C(=N/OCc3ccc(C(=O)N(C)C)cc3)c3ccccc32)nc2ccccc21
InChIInChI=1S/C30H31N5O4/c1-33(2)29(36)22-15-13-21(14-16-22)20-39-32-28-23-9-4-6-11-25(23)35(30(28)37)19-27-31-24-10-5-7-12-26(24)34(27)17-8-18-38-3/h4-7,9-16H,8,17-20H2,1-3H3/b32-28+
InChIKeyXXLFUTNPXWHRAC-VEWQFJOQSA-N
MW525.61 g/mol
LogP4.24
Rot. Bonds10

About 4-[[(E)-[1-[[1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]-N,N-dimethylbenzamide

4-[[(E)-[1-[[1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]-N,N-dimethylbenzamide (PubChem CID 23517085) has the molecular formula C30H31N5O4 and a molecular weight of 525.61 g/mol. Its IUPAC name is 4-[[(E)-[1-[[1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[[(E)-[1-[[1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]-N,N-dimethylbenzamide
PubChem CID23517085
Molecular FormulaC30H31N5O4
Molecular Weight525.61 g/mol
Exact Mass525.24
IUPAC Name4-[[(E)-[1-[[1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]-N,N-dimethylbenzamide
SMILESCOCCCn1c(CN2C(=O)/C(=N/OCc3ccc(C(=O)N(C)C)cc3)c3ccccc32)nc2ccccc21
InChIInChI=1S/C30H31N5O4/c1-33(2)29(36)22-15-13-21(14-16-22)20-39-32-28-23-9-4-6-11-25(23)35(30(28)37)19-27-31-24-10-5-7-12-26(24)34(27)17-8-18-38-3/h4-7,9-16H,8,17-20H2,1-3H3/b32-28+
InChIKeyXXLFUTNPXWHRAC-VEWQFJOQSA-N
XLogP4.24
TPSA89.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.61
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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2-[4-(2-Butylbenzimidazol-1-yl)methylphenyl]benzoic acid
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4'-[(2-n-Pentyl-benzimidazol-1-yl)-methyl]biphenyl-2-carboxylic acid
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4-[(2-Hexylbenzimidazol-1-yl)methyl]benzoic acid
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4-[[3-[(1-Isopentylbenzimidazol-2-yl)methyl]-2-oxo-benzimidazol-1-yl]methyl]benzoic acid
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CID 15956475
4-[[3-[[1-(4-Hydroxybutyl)benzimidazol-2-yl]methyl]-2-oxo-benzimidazol-1-yl]methyl]benzoic acid
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Methyl 4-[[3-[[1-(2-dimethylaminoethyl)benzimidazol-2-yl]methyl]-2-oxo-benzimidazol-1-yl]methyl]benzoate
CID 15956499
4-[[3-[[1-(2-dimethylaminoethyl)benzimidazol-2-yl]methyl]-2-oxo-benzimidazol-1-yl]methyl]-N,N-dimethyl-benzamide
CID 15956501

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-[1-[[1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[[(E)-[1-[[1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]-N,N-dimethylbenzamide (CID 23517085) is 4-[[(E)-[1-[[1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[[(E)-[1-[[1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[[(E)-[1-[[1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]-N,N-dimethylbenzamide is COCCCn1c(CN2C(=O)/C(=N/OCc3ccc(C(=O)N(C)C)cc3)c3ccccc32)nc2ccccc21.
What is the InChIKey of 4-[[(E)-[1-[[1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]-N,N-dimethylbenzamide?
The InChIKey is XXLFUTNPXWHRAC-VEWQFJOQSA-N. The full InChI is InChI=1S/C30H31N5O4/c1-33(2)29(36)22-15-13-21(14-16-22)20-39-32-28-23-9-4-6-11-25(23)35(30(28)37)19-27-31-24-10-5-7-12-26(24)34(27)17-8-18-38-3/h4-7,9-16H,8,17-20H2,1-3H3/b32-28+.
What are the key properties of 4-[[(E)-[1-[[1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]-N,N-dimethylbenzamide?
4-[[(E)-[1-[[1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]-N,N-dimethylbenzamide has a molecular weight of 525.61 g/mol, XLogP of 4.24, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-[1-[[1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 23517085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).