N-[(3-chlorophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide

C24H31ClN2O2 — CID 133171867

IUPACN-[(3-chlorophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
SMILESCCCC(=O)N(Cc1cccc(Cl)c1)C(Cc1ccccc1)C(=O)NCC(C)C
InChIInChI=1S/C24H31ClN2O2/c1-4-9-23(28)27(17-20-12-8-13-21(25)14-20)22(24(29)26-16-18(2)3)15-19-10-6-5-7-11-19/h5-8,10-14,18,22H,4,9,15-17H2,1-3H3,(H,26,29)
InChIKeyBTGQPNKILNWZKS-UHFFFAOYSA-N
MW414.98 g/mol
LogP4.85
Rot. Bonds10

About N-[(3-chlorophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide

N-[(3-chlorophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide (PubChem CID 133171867) has the molecular formula C24H31ClN2O2 and a molecular weight of 414.98 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
PubChem CID133171867
Molecular FormulaC24H31ClN2O2
Molecular Weight414.98 g/mol
Exact Mass414.21
IUPAC NameN-[(3-chlorophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
SMILESCCCC(=O)N(Cc1cccc(Cl)c1)C(Cc1ccccc1)C(=O)NCC(C)C
InChIInChI=1S/C24H31ClN2O2/c1-4-9-23(28)27(17-20-12-8-13-21(25)14-20)22(24(29)26-16-18(2)3)15-19-10-6-5-7-11-19/h5-8,10-14,18,22H,4,9,15-17H2,1-3H3,(H,26,29)
InChIKeyBTGQPNKILNWZKS-UHFFFAOYSA-N
XLogP4.85
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.98
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-chlorophenyl)methyl]butanamide
CID 100629847
N-benzyl-N-[(2S)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 100741860
2-[(3-chlorophenyl)methyl-[3-(2-chlorophenyl)propanoyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133171831
2-[3-benzylsulfanylpropanoyl-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133171794
N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-chlorophenyl)methyl]butanamide
CID 133148404
2-[(3-chlorophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133171878
N-butyl-2-[(3-chlorophenyl)methyl-(3-phenylpropanoyl)amino]-3-phenylpropanamide
CID 133258674
2-[(3-chlorophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133171775
N-[(4-fluorophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 133172881
2-[(3-chlorophenyl)methyl-[3-(2-chlorophenyl)propanoyl]amino]-3-phenyl-N-propylpropanamide
CID 132618943
2-[(4-bromophenyl)methyl-[2-(3-chlorophenyl)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133173562
(2S)-N-butyl-2-[(3-chlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-3-phenylpropanamide
CID 100628158

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide (CID 133171867) is N-[(3-chlorophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide is CCCC(=O)N(Cc1cccc(Cl)c1)C(Cc1ccccc1)C(=O)NCC(C)C.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?
The InChIKey is BTGQPNKILNWZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN2O2/c1-4-9-23(28)27(17-20-12-8-13-21(25)14-20)22(24(29)26-16-18(2)3)15-19-10-6-5-7-11-19/h5-8,10-14,18,22H,4,9,15-17H2,1-3H3,(H,26,29).
What are the key properties of N-[(3-chlorophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?
N-[(3-chlorophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide has a molecular weight of 414.98 g/mol, XLogP of 4.85, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide is sourced from PubChem (CID 133171867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).