N-[(3-bromophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide

C23H29BrN2O2 — CID 133257594

IUPACN-[(3-bromophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
SMILESCCCC(=O)N(Cc1cccc(Br)c1)C(Cc1ccccc1)C(=O)NC(C)C
InChIInChI=1S/C23H29BrN2O2/c1-4-9-22(27)26(16-19-12-8-13-20(24)14-19)21(23(28)25-17(2)3)15-18-10-6-5-7-11-18/h5-8,10-14,17,21H,4,9,15-16H2,1-3H3,(H,25,28)
InChIKeyVVRQDUJMNNUIRM-UHFFFAOYSA-N
MW445.40 g/mol
LogP4.71
Rot. Bonds9

About N-[(3-bromophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide

N-[(3-bromophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide (PubChem CID 133257594) has the molecular formula C23H29BrN2O2 and a molecular weight of 445.40 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
PubChem CID133257594
Molecular FormulaC23H29BrN2O2
Molecular Weight445.40 g/mol
Exact Mass444.14
IUPAC NameN-[(3-bromophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
SMILESCCCC(=O)N(Cc1cccc(Br)c1)C(Cc1ccccc1)C(=O)NC(C)C
InChIInChI=1S/C23H29BrN2O2/c1-4-9-22(27)26(16-19-12-8-13-20(24)14-19)21(23(28)25-17(2)3)15-18-10-6-5-7-11-18/h5-8,10-14,17,21H,4,9,15-16H2,1-3H3,(H,25,28)
InChIKeyVVRQDUJMNNUIRM-UHFFFAOYSA-N
XLogP4.71
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.40
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-bromophenyl)methyl]-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100523057
(2R)-2-[(3-bromophenyl)methyl-(2-phenylacetyl)amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100517856
N-[(4-bromophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 133257933
(2S)-2-[(3-bromophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100522740
2-[(3-bromophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133257570
(2S)-2-[(3-bromophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100521035
(2S)-2-[(3-bromophenyl)methyl-[3-(2-chlorophenyl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100522467
N-[(3-bromophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 100632468
(2S)-2-[(3-bromophenyl)methyl-[2-(3-methylphenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100523241
2-[(3-bromophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133257545
N-[(3-bromophenyl)methyl]-4-(4-methoxyphenoxy)-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100521290
2-[(3-bromophenyl)methyl-(3-phenylpropanoyl)amino]-N-butyl-3-phenylpropanamide
CID 133232432

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide?
The IUPAC name of N-[(3-bromophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide (CID 133257594) is N-[(3-bromophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide?
The canonical SMILES for N-[(3-bromophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide is CCCC(=O)N(Cc1cccc(Br)c1)C(Cc1ccccc1)C(=O)NC(C)C.
What is the InChIKey of N-[(3-bromophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide?
The InChIKey is VVRQDUJMNNUIRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BrN2O2/c1-4-9-22(27)26(16-19-12-8-13-20(24)14-19)21(23(28)25-17(2)3)15-18-10-6-5-7-11-18/h5-8,10-14,17,21H,4,9,15-16H2,1-3H3,(H,25,28).
What are the key properties of N-[(3-bromophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide?
N-[(3-bromophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide has a molecular weight of 445.40 g/mol, XLogP of 4.71, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide is sourced from PubChem (CID 133257594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).