N,N-dimethyl-4-[[(E)-[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzamide

C31H33N5O3 — CID 45271884

IUPACN,N-dimethyl-4-[[(E)-[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzamide
SMILESCC(C)CCn1c(CN2C(=O)/C(=N/OCc3ccc(C(=O)N(C)C)cc3)c3ccccc32)nc2ccccc21
InChIInChI=1S/C31H33N5O3/c1-21(2)17-18-35-27-12-8-6-10-25(27)32-28(35)19-36-26-11-7-5-9-24(26)29(31(36)38)33-39-20-22-13-15-23(16-14-22)30(37)34(3)4/h5-16,21H,17-20H2,1-4H3/b33-29+
InChIKeyMURVNWOWQHYFOJ-XPXRSFDGSA-N
MW523.64 g/mol
LogP5.25
Rot. Bonds9

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

N,N-dimethyl-4-[[(E)-[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzamide (PubChem CID 45271884) has the molecular formula C31H33N5O3 and a molecular weight of 523.64 g/mol. Its IUPAC name is N,N-dimethyl-4-[[(E)-[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzamide.

Molecular Properties

Compound NameN,N-dimethyl-4-[[(E)-[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzamide
PubChem CID45271884
Molecular FormulaC31H33N5O3
Molecular Weight523.64 g/mol
Exact Mass523.26
IUPAC NameN,N-dimethyl-4-[[(E)-[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzamide
SMILESCC(C)CCn1c(CN2C(=O)/C(=N/OCc3ccc(C(=O)N(C)C)cc3)c3ccccc32)nc2ccccc21
InChIInChI=1S/C31H33N5O3/c1-21(2)17-18-35-27-12-8-6-10-25(27)32-28(35)19-36-26-11-7-5-9-24(26)29(31(36)38)33-39-20-22-13-15-23(16-14-22)30(37)34(3)4/h5-16,21H,17-20H2,1-4H3/b33-29+
InChIKeyMURVNWOWQHYFOJ-XPXRSFDGSA-N
XLogP5.25
TPSA80.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.64
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2-ethoxy-1-((2'-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)-biphenyl-4-yl)methyl)-1H-benz-imidazole-7-carboxylate
CID 135723831
(3S,4S)-3-N-hydroxy-4-N-{4-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]benzene}pyrrolidine-3,4-dicarboxamide
CID 10135184
(3S,4S)-3-N-hydroxy-4-N-(4-{[2-(propan-2-yl)-1H-1,3-benzodiazol-1-yl]methyl}benzene)pyrrolidine-3,4-dicarboxamide
CID 10295733
(S)-1,3''-bipyrrolidin-1''-yl(4-((2-methyl-1H-benzo[d]imidazol-1-yl)methyl)phenyl)methanone
CID 25031073
2-[4-(2-Butylbenzimidazol-1-yl)methylphenyl]benzoic acid
CID 4110026
Methyl 4-[[1-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzoate
CID 10142320
1-[[1-(3-Methylbutyl)benzimidazol-2-yl]methyl]indole-2,3-dione
CID 10337747
4''-(2-Butyl-7-methyl-benzoimidazol-1-ylmethyl)-biphenyl-2-carboxylic acid
CID 10408577
4'-[(2-n-Pentyl-benzimidazol-1-yl)-methyl]biphenyl-2-carboxylic acid
CID 15069292
4-[(2-Hexylbenzimidazol-1-yl)methyl]benzoic acid
CID 15129921
4-[(2-Butylbenzimidazol-1-yl)methyl]-3-fluorobenzoic acid
CID 15129933
4-[[3-[(1-Isopentylbenzimidazol-2-yl)methyl]-2-oxo-benzimidazol-1-yl]methyl]benzoic acid
CID 15956463

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[[(E)-[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzamide?
The IUPAC name of N,N-dimethyl-4-[[(E)-[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzamide (CID 45271884) is N,N-dimethyl-4-[[(E)-[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzamide.
What is the SMILES notation for N,N-dimethyl-4-[[(E)-[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzamide?
The canonical SMILES for N,N-dimethyl-4-[[(E)-[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzamide is CC(C)CCn1c(CN2C(=O)/C(=N/OCc3ccc(C(=O)N(C)C)cc3)c3ccccc32)nc2ccccc21.
What is the InChIKey of N,N-dimethyl-4-[[(E)-[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzamide?
The InChIKey is MURVNWOWQHYFOJ-XPXRSFDGSA-N. The full InChI is InChI=1S/C31H33N5O3/c1-21(2)17-18-35-27-12-8-6-10-25(27)32-28(35)19-36-26-11-7-5-9-24(26)29(31(36)38)33-39-20-22-13-15-23(16-14-22)30(37)34(3)4/h5-16,21H,17-20H2,1-4H3/b33-29+.
What are the key properties of N,N-dimethyl-4-[[(E)-[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzamide?
N,N-dimethyl-4-[[(E)-[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzamide has a molecular weight of 523.64 g/mol, XLogP of 5.25, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[[(E)-[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzamide is sourced from PubChem (CID 45271884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).