N-[(2S,3S)-3-methyl-1-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-1-oxopentan-2-yl]benzamide

C24H30N2O3 — CID 24544774

IUPACN-[(2S,3S)-3-methyl-1-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-1-oxopentan-2-yl]benzamide
SMILESC=CCOc1ccc(CN(C)C(=O)[C@@H](NC(=O)c2ccccc2)[C@@H](C)CC)cc1
InChIInChI=1S/C24H30N2O3/c1-5-16-29-21-14-12-19(13-15-21)17-26(4)24(28)22(18(3)6-2)25-23(27)20-10-8-7-9-11-20/h5,7-15,18,22H,1,6,16-17H2,2-4H3,(H,25,27)/t18-,22-/m0/s1
InChIKeyFMJUMVQHKPMQQC-AVRDEDQJSA-N
MW394.52 g/mol
LogP4.05
Rot. Bonds10

About N-[(2S,3S)-3-methyl-1-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-1-oxopentan-2-yl]benzamide

N-[(2S,3S)-3-methyl-1-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-1-oxopentan-2-yl]benzamide (PubChem CID 24544774) has the molecular formula C24H30N2O3 and a molecular weight of 394.52 g/mol. Its IUPAC name is N-[(2S,3S)-3-methyl-1-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-1-oxopentan-2-yl]benzamide.

Molecular Properties

Compound NameN-[(2S,3S)-3-methyl-1-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-1-oxopentan-2-yl]benzamide
PubChem CID24544774
Molecular FormulaC24H30N2O3
Molecular Weight394.52 g/mol
Exact Mass394.23
IUPAC NameN-[(2S,3S)-3-methyl-1-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-1-oxopentan-2-yl]benzamide
SMILESC=CCOc1ccc(CN(C)C(=O)[C@@H](NC(=O)c2ccccc2)[C@@H](C)CC)cc1
InChIInChI=1S/C24H30N2O3/c1-5-16-29-21-14-12-19(13-15-21)17-26(4)24(28)22(18(3)6-2)25-23(27)20-10-8-7-9-11-20/h5,7-15,18,22H,1,6,16-17H2,2-4H3,(H,25,27)/t18-,22-/m0/s1
InChIKeyFMJUMVQHKPMQQC-AVRDEDQJSA-N
XLogP4.05
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[(2S,3S)-1-[(4-methoxyphenyl)methyl-methylamino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 31240518
N-[(2R,3R)-1-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 32959766
2,6-difluoro-N-[(2S)-3-methyl-1-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-1-oxobutan-2-yl]benzamide
CID 24544778
4-methoxy-N-[1-[(4-methoxyphenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 51155127
2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-N-[(1R)-1-phenylethyl]acetamide
CID 9168111
N-[(2R)-4-phenylbutan-2-yl]-4-prop-2-enoxybenzamide
CID 40746031
3-benzamido-N,4-dimethyl-N-[(4-prop-2-enoxyphenyl)methyl]benzamide
CID 46410979
2-hydroxy-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]benzamide
CID 31180128
methyl (2S,3S)-2-benzamido-3-methylpentanoate
CID 13148833
N-[1-[benzyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 51147840
tert-butyl N-[1-[benzyl(methyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 110409575
(2R)-2-[(4-prop-2-enoxybenzoyl)amino]propanoic acid
CID 54990441

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-3-methyl-1-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-1-oxopentan-2-yl]benzamide?
The IUPAC name of N-[(2S,3S)-3-methyl-1-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-1-oxopentan-2-yl]benzamide (CID 24544774) is N-[(2S,3S)-3-methyl-1-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-1-oxopentan-2-yl]benzamide.
What is the SMILES notation for N-[(2S,3S)-3-methyl-1-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-1-oxopentan-2-yl]benzamide?
The canonical SMILES for N-[(2S,3S)-3-methyl-1-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-1-oxopentan-2-yl]benzamide is C=CCOc1ccc(CN(C)C(=O)[C@@H](NC(=O)c2ccccc2)[C@@H](C)CC)cc1.
What is the InChIKey of N-[(2S,3S)-3-methyl-1-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-1-oxopentan-2-yl]benzamide?
The InChIKey is FMJUMVQHKPMQQC-AVRDEDQJSA-N. The full InChI is InChI=1S/C24H30N2O3/c1-5-16-29-21-14-12-19(13-15-21)17-26(4)24(28)22(18(3)6-2)25-23(27)20-10-8-7-9-11-20/h5,7-15,18,22H,1,6,16-17H2,2-4H3,(H,25,27)/t18-,22-/m0/s1.
What are the key properties of N-[(2S,3S)-3-methyl-1-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-1-oxopentan-2-yl]benzamide?
N-[(2S,3S)-3-methyl-1-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-1-oxopentan-2-yl]benzamide has a molecular weight of 394.52 g/mol, XLogP of 4.05, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-3-methyl-1-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-1-oxopentan-2-yl]benzamide is sourced from PubChem (CID 24544774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).