(2S)-2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-N-[(1S)-1-phenylbutyl]propanamide

C23H31N3O3 — CID 8556646

IUPAC(2S)-2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-N-[(1S)-1-phenylbutyl]propanamide
SMILESCCC[C@H](NC(=O)[C@H](C)N(C)CC(=O)Nc1cccc(OC)c1)c1ccccc1
InChIInChI=1S/C23H31N3O3/c1-5-10-21(18-11-7-6-8-12-18)25-23(28)17(2)26(3)16-22(27)24-19-13-9-14-20(15-19)29-4/h6-9,11-15,17,21H,5,10,16H2,1-4H3,(H,24,27)(H,25,28)/t17-,21-/m0/s1
InChIKeyJHNLPFOKDILGLZ-UWJYYQICSA-N
MW397.52 g/mol
LogP3.61
Rot. Bonds10

About (2S)-2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-N-[(1S)-1-phenylbutyl]propanamide

(2S)-2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-N-[(1S)-1-phenylbutyl]propanamide (PubChem CID 8556646) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is (2S)-2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-N-[(1S)-1-phenylbutyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-N-[(1S)-1-phenylbutyl]propanamide
PubChem CID8556646
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC Name(2S)-2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-N-[(1S)-1-phenylbutyl]propanamide
SMILESCCC[C@H](NC(=O)[C@H](C)N(C)CC(=O)Nc1cccc(OC)c1)c1ccccc1
InChIInChI=1S/C23H31N3O3/c1-5-10-21(18-11-7-6-8-12-18)25-23(28)17(2)26(3)16-22(27)24-19-13-9-14-20(15-19)29-4/h6-9,11-15,17,21H,5,10,16H2,1-4H3,(H,24,27)(H,25,28)/t17-,21-/m0/s1
InChIKeyJHNLPFOKDILGLZ-UWJYYQICSA-N
XLogP3.61
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-N-[(2R)-2-phenylbutyl]propanamide
CID 8556267
(2S)-2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-N-[(2S)-2-phenylbutyl]propanamide
CID 8556272
(2R)-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-N-[(1S)-1-phenylbutyl]propanamide
CID 8914313
[2-(3-methoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl]azanium
CID 8556662
(2S)-2-[methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]-N-[(1R)-1-phenylbutyl]propanamide
CID 9348881
2-[ethyl(methyl)amino]-N-(1-phenylbutyl)propanamide
CID 60516767
(2S)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]-N-[(1R)-1-phenylbutyl]propanamide
CID 9348098
2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]-N-(1-phenylbutyl)propanamide
CID 60516440
(2R)-2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-N,N-dimethylpropanamide
CID 8555923
(2R)-2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-N-(methylcarbamoyl)propanamide
CID 9198346
2-[(2-anilino-2-oxoethyl)-methylamino]-N-[(3-methoxyphenyl)methyl]propanamide
CID 55639256
N-benzyl-2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-N-methylpropanamide
CID 17430525

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-N-[(1S)-1-phenylbutyl]propanamide?
The IUPAC name of (2S)-2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-N-[(1S)-1-phenylbutyl]propanamide (CID 8556646) is (2S)-2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-N-[(1S)-1-phenylbutyl]propanamide.
What is the SMILES notation for (2S)-2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-N-[(1S)-1-phenylbutyl]propanamide?
The canonical SMILES for (2S)-2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-N-[(1S)-1-phenylbutyl]propanamide is CCC[C@H](NC(=O)[C@H](C)N(C)CC(=O)Nc1cccc(OC)c1)c1ccccc1.
What is the InChIKey of (2S)-2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-N-[(1S)-1-phenylbutyl]propanamide?
The InChIKey is JHNLPFOKDILGLZ-UWJYYQICSA-N. The full InChI is InChI=1S/C23H31N3O3/c1-5-10-21(18-11-7-6-8-12-18)25-23(28)17(2)26(3)16-22(27)24-19-13-9-14-20(15-19)29-4/h6-9,11-15,17,21H,5,10,16H2,1-4H3,(H,24,27)(H,25,28)/t17-,21-/m0/s1.
What are the key properties of (2S)-2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-N-[(1S)-1-phenylbutyl]propanamide?
(2S)-2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-N-[(1S)-1-phenylbutyl]propanamide has a molecular weight of 397.52 g/mol, XLogP of 3.61, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-N-[(1S)-1-phenylbutyl]propanamide is sourced from PubChem (CID 8556646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).