(3S)-3-(carbamoylamino)-3-(4-chlorophenyl)-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methylpropanamide

C21H25ClN4O3 — CID 9480001

IUPAC(3S)-3-(carbamoylamino)-3-(4-chlorophenyl)-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methylpropanamide
SMILESCc1ccc(C)c(NC(=O)CN(C)C(=O)C[C@H](NC(N)=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C21H25ClN4O3/c1-13-4-5-14(2)17(10-13)24-19(27)12-26(3)20(28)11-18(25-21(23)29)15-6-8-16(22)9-7-15/h4-10,18H,11-12H2,1-3H3,(H,24,27)(H3,23,25,29)/t18-/m0/s1
InChIKeyAKHCYDSSKUUXOH-SFHVURJKSA-N
MW416.91 g/mol
LogP3.15
Rot. Bonds7

About (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methylpropanamide

(3S)-3-(carbamoylamino)-3-(4-chlorophenyl)-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methylpropanamide (PubChem CID 9480001) has the molecular formula C21H25ClN4O3 and a molecular weight of 416.91 g/mol. Its IUPAC name is (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methylpropanamide.

Molecular Properties

Compound Name(3S)-3-(carbamoylamino)-3-(4-chlorophenyl)-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methylpropanamide
PubChem CID9480001
Molecular FormulaC21H25ClN4O3
Molecular Weight416.91 g/mol
Exact Mass416.16
IUPAC Name(3S)-3-(carbamoylamino)-3-(4-chlorophenyl)-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methylpropanamide
SMILESCc1ccc(C)c(NC(=O)CN(C)C(=O)C[C@H](NC(N)=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C21H25ClN4O3/c1-13-4-5-14(2)17(10-13)24-19(27)12-26(3)20(28)11-18(25-21(23)29)15-6-8-16(22)9-7-15/h4-10,18H,11-12H2,1-3H3,(H,24,27)(H3,23,25,29)/t18-/m0/s1
InChIKeyAKHCYDSSKUUXOH-SFHVURJKSA-N
XLogP3.15
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methylacetamide
CID 9043922
(3R)-3-(carbamoylamino)-3-(4-chlorophenyl)-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methylpropanamide
CID 9441398
2-(4-chlorophenyl)-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methylacetamide
CID 8914683
2-[[2-(4-chlorophenyl)sulfanylacetyl]-methylamino]-N-(2,5-dimethylphenyl)acetamide
CID 7816336
3-acetamido-N-(5-chloro-2-methylphenyl)-3-(4-chlorophenyl)propanamide
CID 51195326
3-(carbamoylamino)-3-(4-chlorophenyl)-N-(3,5-dimethylphenyl)propanamide
CID 4792198
2-(2,6-dichlorophenyl)-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methylacetamide
CID 2672667
(3R)-3-(carbamoylamino)-N-(2-fluoro-5-methylphenyl)-3-phenylpropanamide
CID 41172294
[(1S)-1-(2,4-dichlorophenyl)ethyl]-[2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]azanium
CID 9041050
[2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 8604094
benzhydryl-[2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]azanium
CID 9035467
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 42971702

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methylpropanamide?
The IUPAC name of (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methylpropanamide (CID 9480001) is (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methylpropanamide.
What is the SMILES notation for (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methylpropanamide?
The canonical SMILES for (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methylpropanamide is Cc1ccc(C)c(NC(=O)CN(C)C(=O)C[C@H](NC(N)=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methylpropanamide?
The InChIKey is AKHCYDSSKUUXOH-SFHVURJKSA-N. The full InChI is InChI=1S/C21H25ClN4O3/c1-13-4-5-14(2)17(10-13)24-19(27)12-26(3)20(28)11-18(25-21(23)29)15-6-8-16(22)9-7-15/h4-10,18H,11-12H2,1-3H3,(H,24,27)(H3,23,25,29)/t18-/m0/s1.
What are the key properties of (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methylpropanamide?
(3S)-3-(carbamoylamino)-3-(4-chlorophenyl)-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methylpropanamide has a molecular weight of 416.91 g/mol, XLogP of 3.15, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methylpropanamide is sourced from PubChem (CID 9480001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).