(2S)-2-[(4-chlorophenyl)carbamoylamino]-3-methyl-N-(pyridin-3-ylmethyl)butanamide

C18H21ClN4O2 — CID 110348871

IUPAC(2S)-2-[(4-chlorophenyl)carbamoylamino]-3-methyl-N-(pyridin-3-ylmethyl)butanamide
SMILESCC(C)[C@H](NC(=O)Nc1ccc(Cl)cc1)C(=O)NCc1cccnc1
InChIInChI=1S/C18H21ClN4O2/c1-12(2)16(17(24)21-11-13-4-3-9-20-10-13)23-18(25)22-15-7-5-14(19)6-8-15/h3-10,12,16H,11H2,1-2H3,(H,21,24)(H2,22,23,25)/t16-/m0/s1
InChIKeyZVLXKBNNPCOLFN-INIZCTEOSA-N
MW360.85 g/mol
LogP3.20
Rot. Bonds6

About (2S)-2-[(4-chlorophenyl)carbamoylamino]-3-methyl-N-(pyridin-3-ylmethyl)butanamide

(2S)-2-[(4-chlorophenyl)carbamoylamino]-3-methyl-N-(pyridin-3-ylmethyl)butanamide (PubChem CID 110348871) has the molecular formula C18H21ClN4O2 and a molecular weight of 360.85 g/mol. Its IUPAC name is (2S)-2-[(4-chlorophenyl)carbamoylamino]-3-methyl-N-(pyridin-3-ylmethyl)butanamide.

Molecular Properties

Compound Name(2S)-2-[(4-chlorophenyl)carbamoylamino]-3-methyl-N-(pyridin-3-ylmethyl)butanamide
PubChem CID110348871
Molecular FormulaC18H21ClN4O2
Molecular Weight360.85 g/mol
Exact Mass360.14
IUPAC Name(2S)-2-[(4-chlorophenyl)carbamoylamino]-3-methyl-N-(pyridin-3-ylmethyl)butanamide
SMILESCC(C)[C@H](NC(=O)Nc1ccc(Cl)cc1)C(=O)NCc1cccnc1
InChIInChI=1S/C18H21ClN4O2/c1-12(2)16(17(24)21-11-13-4-3-9-20-10-13)23-18(25)22-15-7-5-14(19)6-8-15/h3-10,12,16H,11H2,1-2H3,(H,21,24)(H2,22,23,25)/t16-/m0/s1
InChIKeyZVLXKBNNPCOLFN-INIZCTEOSA-N
XLogP3.20
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.85
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N'-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)oxamide
CID 2244301
(2S)-2-(cyclohexylcarbamoylamino)-3-methyl-N-(pyridin-3-ylmethyl)butanamide
CID 110348870
2-(2-aminoethyl)-3-methyl-N-(pyridin-3-ylmethyl)butanamide
CID 112515558
(2S)-2-(4-chlorophenoxy)-N-(pyridin-3-ylmethyl)propanamide
CID 800409
1-[4-[(4-chlorophenyl)methyl-methylsulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66611091
(3R)-4-(4-chloroanilino)-4-oxo-3-(pyridin-3-ylmethylamino)butanoic acid
CID 945429
N-[(2-chlorophenyl)methyl]-3-methyl-2-(phenylcarbamoylamino)butanamide
CID 46643344
(2S)-2-[(2-chlorophenyl)sulfonylamino]-3-methyl-N-(pyridin-3-ylmethyl)butanamide
CID 110348931
(2S)-2-amino-3-methyl-N-(pyridin-3-ylmethyl)butanamide
CID 18655127
(2S)-2-(dimethylsulfamoylamino)-3-methyl-N-(pyridin-3-ylmethyl)butanamide
CID 110348899
1-[(1R)-1-(4-chlorophenyl)propyl]-3-(pyridin-3-ylmethyl)urea
CID 30259728
1-(4-acetylphenyl)-3-(pyridin-3-ylmethyl)urea
CID 17280574

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-chlorophenyl)carbamoylamino]-3-methyl-N-(pyridin-3-ylmethyl)butanamide?
The IUPAC name of (2S)-2-[(4-chlorophenyl)carbamoylamino]-3-methyl-N-(pyridin-3-ylmethyl)butanamide (CID 110348871) is (2S)-2-[(4-chlorophenyl)carbamoylamino]-3-methyl-N-(pyridin-3-ylmethyl)butanamide.
What is the SMILES notation for (2S)-2-[(4-chlorophenyl)carbamoylamino]-3-methyl-N-(pyridin-3-ylmethyl)butanamide?
The canonical SMILES for (2S)-2-[(4-chlorophenyl)carbamoylamino]-3-methyl-N-(pyridin-3-ylmethyl)butanamide is CC(C)[C@H](NC(=O)Nc1ccc(Cl)cc1)C(=O)NCc1cccnc1.
What is the InChIKey of (2S)-2-[(4-chlorophenyl)carbamoylamino]-3-methyl-N-(pyridin-3-ylmethyl)butanamide?
The InChIKey is ZVLXKBNNPCOLFN-INIZCTEOSA-N. The full InChI is InChI=1S/C18H21ClN4O2/c1-12(2)16(17(24)21-11-13-4-3-9-20-10-13)23-18(25)22-15-7-5-14(19)6-8-15/h3-10,12,16H,11H2,1-2H3,(H,21,24)(H2,22,23,25)/t16-/m0/s1.
What are the key properties of (2S)-2-[(4-chlorophenyl)carbamoylamino]-3-methyl-N-(pyridin-3-ylmethyl)butanamide?
(2S)-2-[(4-chlorophenyl)carbamoylamino]-3-methyl-N-(pyridin-3-ylmethyl)butanamide has a molecular weight of 360.85 g/mol, XLogP of 3.20, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-chlorophenyl)carbamoylamino]-3-methyl-N-(pyridin-3-ylmethyl)butanamide is sourced from PubChem (CID 110348871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).