4-[[(2-bromo-3,4-dimethoxyphenyl)methyl-cyclopropylamino]methyl]-N-cyclopropylbenzamide

C23H27BrN2O3 — CID 55915439

IUPAC4-[[(2-bromo-3,4-dimethoxyphenyl)methyl-cyclopropylamino]methyl]-N-cyclopropylbenzamide
SMILESCOc1ccc(CN(Cc2ccc(C(=O)NC3CC3)cc2)C2CC2)c(Br)c1OC
InChIInChI=1S/C23H27BrN2O3/c1-28-20-12-7-17(21(24)22(20)29-2)14-26(19-10-11-19)13-15-3-5-16(6-4-15)23(27)25-18-8-9-18/h3-7,12,18-19H,8-11,13-14H2,1-2H3,(H,25,27)
InChIKeyGBRNUIZAMXNSRC-UHFFFAOYSA-N
MW459.38 g/mol
LogP4.52
Rot. Bonds9

About 4-[[(2-bromo-3,4-dimethoxyphenyl)methyl-cyclopropylamino]methyl]-N-cyclopropylbenzamide

4-[[(2-bromo-3,4-dimethoxyphenyl)methyl-cyclopropylamino]methyl]-N-cyclopropylbenzamide (PubChem CID 55915439) has the molecular formula C23H27BrN2O3 and a molecular weight of 459.38 g/mol. Its IUPAC name is 4-[[(2-bromo-3,4-dimethoxyphenyl)methyl-cyclopropylamino]methyl]-N-cyclopropylbenzamide.

Molecular Properties

Compound Name4-[[(2-bromo-3,4-dimethoxyphenyl)methyl-cyclopropylamino]methyl]-N-cyclopropylbenzamide
PubChem CID55915439
Molecular FormulaC23H27BrN2O3
Molecular Weight459.38 g/mol
Exact Mass458.12
IUPAC Name4-[[(2-bromo-3,4-dimethoxyphenyl)methyl-cyclopropylamino]methyl]-N-cyclopropylbenzamide
SMILESCOc1ccc(CN(Cc2ccc(C(=O)NC3CC3)cc2)C2CC2)c(Br)c1OC
InChIInChI=1S/C23H27BrN2O3/c1-28-20-12-7-17(21(24)22(20)29-2)14-26(19-10-11-19)13-15-3-5-16(6-4-15)23(27)25-18-8-9-18/h3-7,12,18-19H,8-11,13-14H2,1-2H3,(H,25,27)
InChIKeyGBRNUIZAMXNSRC-UHFFFAOYSA-N
XLogP4.52
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.38
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclopropyl-N-[[4-(cyclopropylcarbamoyl)phenyl]methyl]-3,5-dimethoxy-4-methylbenzamide
CID 33339391
4-[[(5-tert-butyl-2,3-dihydroxyphenyl)methyl-cyclopropylamino]methyl]-N-cyclopropylbenzamide
CID 34897257
N-cyclopropyl-4-[[cyclopropyl-(4-methoxybenzoyl)amino]methyl]benzamide
CID 34178936
1-N-cyclopropyl-4-N-[(3,4-dimethoxyphenyl)methyl]-4-N-methylbenzene-1,4-dicarboxamide
CID 178070560
N-cyclopropyl-4-[[cyclopropyl(propanoyl)amino]methyl]benzamide
CID 33341018
N-[[4-(cyclopropylcarbamoyl)phenyl]methyl]-3-ethoxy-4-methoxy-N-methylbenzamide
CID 38394612
N-cyclopropyl-3-ethyl-4-methoxybenzamide
CID 110761892
N-cyclopropyl-4-[[cyclopropyl-[2-(4-methoxyphenoxy)acetyl]amino]methyl]benzamide
CID 33341644
N-cyclopropyl-4-[[cyclopropyl-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]amino]methyl]benzamide
CID 78847973
N-cyclopropyl-4-[[cyclopropyl-[[2-[cyclopropyl(methyl)amino]-1,3-thiazol-4-yl]methyl]amino]methyl]benzamide
CID 71852307
N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-N-(pyridin-4-ylmethyl)cyclopropanamine
CID 74235459
3-[(2-bromo-3,4-dimethoxyphenyl)methyl-methylamino]propanoic acid;hydrochloride
CID 119912182

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-bromo-3,4-dimethoxyphenyl)methyl-cyclopropylamino]methyl]-N-cyclopropylbenzamide?
The IUPAC name of 4-[[(2-bromo-3,4-dimethoxyphenyl)methyl-cyclopropylamino]methyl]-N-cyclopropylbenzamide (CID 55915439) is 4-[[(2-bromo-3,4-dimethoxyphenyl)methyl-cyclopropylamino]methyl]-N-cyclopropylbenzamide.
What is the SMILES notation for 4-[[(2-bromo-3,4-dimethoxyphenyl)methyl-cyclopropylamino]methyl]-N-cyclopropylbenzamide?
The canonical SMILES for 4-[[(2-bromo-3,4-dimethoxyphenyl)methyl-cyclopropylamino]methyl]-N-cyclopropylbenzamide is COc1ccc(CN(Cc2ccc(C(=O)NC3CC3)cc2)C2CC2)c(Br)c1OC.
What is the InChIKey of 4-[[(2-bromo-3,4-dimethoxyphenyl)methyl-cyclopropylamino]methyl]-N-cyclopropylbenzamide?
The InChIKey is GBRNUIZAMXNSRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrN2O3/c1-28-20-12-7-17(21(24)22(20)29-2)14-26(19-10-11-19)13-15-3-5-16(6-4-15)23(27)25-18-8-9-18/h3-7,12,18-19H,8-11,13-14H2,1-2H3,(H,25,27).
What are the key properties of 4-[[(2-bromo-3,4-dimethoxyphenyl)methyl-cyclopropylamino]methyl]-N-cyclopropylbenzamide?
4-[[(2-bromo-3,4-dimethoxyphenyl)methyl-cyclopropylamino]methyl]-N-cyclopropylbenzamide has a molecular weight of 459.38 g/mol, XLogP of 4.52, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-bromo-3,4-dimethoxyphenyl)methyl-cyclopropylamino]methyl]-N-cyclopropylbenzamide is sourced from PubChem (CID 55915439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).