2-(benzylcarbamoylamino)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methylbutanamide

C23H31N3O4 — CID 55543538

IUPAC2-(benzylcarbamoylamino)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methylbutanamide
SMILESCOc1ccc(CCNC(=O)C(NC(=O)NCc2ccccc2)C(C)C)cc1OC
InChIInChI=1S/C23H31N3O4/c1-16(2)21(26-23(28)25-15-18-8-6-5-7-9-18)22(27)24-13-12-17-10-11-19(29-3)20(14-17)30-4/h5-11,14,16,21H,12-13,15H2,1-4H3,(H,24,27)(H2,25,26,28)
InChIKeyZWVXOJBTKGAZJR-UHFFFAOYSA-N
MW413.52 g/mol
LogP2.89
Rot. Bonds10

About 2-(benzylcarbamoylamino)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methylbutanamide

2-(benzylcarbamoylamino)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methylbutanamide (PubChem CID 55543538) has the molecular formula C23H31N3O4 and a molecular weight of 413.52 g/mol. Its IUPAC name is 2-(benzylcarbamoylamino)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methylbutanamide.

Molecular Properties

Compound Name2-(benzylcarbamoylamino)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methylbutanamide
PubChem CID55543538
Molecular FormulaC23H31N3O4
Molecular Weight413.52 g/mol
Exact Mass413.23
IUPAC Name2-(benzylcarbamoylamino)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methylbutanamide
SMILESCOc1ccc(CCNC(=O)C(NC(=O)NCc2ccccc2)C(C)C)cc1OC
InChIInChI=1S/C23H31N3O4/c1-16(2)21(26-23(28)25-15-18-8-6-5-7-9-18)22(27)24-13-12-17-10-11-19(29-3)20(14-17)30-4/h5-11,14,16,21H,12-13,15H2,1-4H3,(H,24,27)(H2,25,26,28)
InChIKeyZWVXOJBTKGAZJR-UHFFFAOYSA-N
XLogP2.89
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-2-[(2-oxo-3-phenylpropanoyl)amino]butanamide
CID 10895204
2-(benzylcarbamoylamino)-N-[2-(4-chlorophenyl)ethyl]-3-methylbutanamide
CID 55544274
4-[2-[[2-(benzylcarbamoylamino)-3-methylbutanoyl]amino]ethyl]benzoic acid
CID 119168687
N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 4260266
2-bromo-N-[(2R)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 26007101
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 38157430
1-benzhydryl-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 41327613
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylpropanamide
CID 22026290
2-[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]-3-phenylpropanoic acid
CID 4679001
(2R)-2-[benzyl(methyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 32727323
2-(benzylcarbamoylamino)-3-methyl-N-[2-(methylamino)ethyl]butanamide
CID 119502329
4-[[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]methyl]benzoic acid
CID 108891353

Frequently Asked Questions

What is the IUPAC name of 2-(benzylcarbamoylamino)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methylbutanamide?
The IUPAC name of 2-(benzylcarbamoylamino)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methylbutanamide (CID 55543538) is 2-(benzylcarbamoylamino)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methylbutanamide.
What is the SMILES notation for 2-(benzylcarbamoylamino)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methylbutanamide?
The canonical SMILES for 2-(benzylcarbamoylamino)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methylbutanamide is COc1ccc(CCNC(=O)C(NC(=O)NCc2ccccc2)C(C)C)cc1OC.
What is the InChIKey of 2-(benzylcarbamoylamino)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methylbutanamide?
The InChIKey is ZWVXOJBTKGAZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4/c1-16(2)21(26-23(28)25-15-18-8-6-5-7-9-18)22(27)24-13-12-17-10-11-19(29-3)20(14-17)30-4/h5-11,14,16,21H,12-13,15H2,1-4H3,(H,24,27)(H2,25,26,28).
What are the key properties of 2-(benzylcarbamoylamino)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methylbutanamide?
2-(benzylcarbamoylamino)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methylbutanamide has a molecular weight of 413.52 g/mol, XLogP of 2.89, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylcarbamoylamino)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methylbutanamide is sourced from PubChem (CID 55543538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).