3-[(2-bromophenyl)carbamoyl-butan-2-ylamino]-N-(1-phenylethyl)propanamide

C22H28BrN3O2 — CID 42699218

IUPAC3-[(2-bromophenyl)carbamoyl-butan-2-ylamino]-N-(1-phenylethyl)propanamide
SMILESCCC(C)N(CCC(=O)NC(C)c1ccccc1)C(=O)Nc1ccccc1Br
InChIInChI=1S/C22H28BrN3O2/c1-4-16(2)26(22(28)25-20-13-9-8-12-19(20)23)15-14-21(27)24-17(3)18-10-6-5-7-11-18/h5-13,16-17H,4,14-15H2,1-3H3,(H,24,27)(H,25,28)
InChIKeySETTWQWIIBQLPE-UHFFFAOYSA-N
MW446.39 g/mol
LogP5.35
Rot. Bonds8

About 3-[(2-bromophenyl)carbamoyl-butan-2-ylamino]-N-(1-phenylethyl)propanamide

3-[(2-bromophenyl)carbamoyl-butan-2-ylamino]-N-(1-phenylethyl)propanamide (PubChem CID 42699218) has the molecular formula C22H28BrN3O2 and a molecular weight of 446.39 g/mol. Its IUPAC name is 3-[(2-bromophenyl)carbamoyl-butan-2-ylamino]-N-(1-phenylethyl)propanamide.

Molecular Properties

Compound Name3-[(2-bromophenyl)carbamoyl-butan-2-ylamino]-N-(1-phenylethyl)propanamide
PubChem CID42699218
Molecular FormulaC22H28BrN3O2
Molecular Weight446.39 g/mol
Exact Mass445.14
IUPAC Name3-[(2-bromophenyl)carbamoyl-butan-2-ylamino]-N-(1-phenylethyl)propanamide
SMILESCCC(C)N(CCC(=O)NC(C)c1ccccc1)C(=O)Nc1ccccc1Br
InChIInChI=1S/C22H28BrN3O2/c1-4-16(2)26(22(28)25-20-13-9-8-12-19(20)23)15-14-21(27)24-17(3)18-10-6-5-7-11-18/h5-13,16-17H,4,14-15H2,1-3H3,(H,24,27)(H,25,28)
InChIKeySETTWQWIIBQLPE-UHFFFAOYSA-N
XLogP5.35
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.39
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[butan-2-yl(propanoyl)amino]-N-(1-phenylethyl)propanamide
CID 42699063
3-[(2-bromophenyl)carbamoyl-(furan-2-ylmethyl)amino]-N-(1-phenylethyl)propanamide
CID 42699907
N-butan-2-yl-2-methyl-N-[3-oxo-3-(1-phenylethylamino)propyl]benzamide
CID 42699069
N-butan-2-yl-3,5,5-trimethyl-N-[3-oxo-3-(1-phenylethylamino)propyl]hexanamide
CID 42699071
3-(diethylamino)-N-(1-phenylethyl)propanamide
CID 109020107
1-benzyl-3-(2-bromophenyl)-1-propan-2-ylurea
CID 108868724
N-(1-phenylethyl)-3-(2-propan-2-ylanilino)propanamide
CID 109020135
3-[butyl(phenylcarbamoyl)amino]-N-(1-phenylethyl)propanamide
CID 42700226
3-[(2-bromophenyl)carbamoyl-ethylamino]propanoic acid
CID 61190821
N,N'-bis[(1S)-1-phenylethyl]pentadecanediamide
CID 102132499
3-amino-N-(1-phenylethyl)propanamide
CID 16784228
N-(2-bromophenyl)-2-(dimethylamino)-2-phenylacetamide
CID 110425843

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromophenyl)carbamoyl-butan-2-ylamino]-N-(1-phenylethyl)propanamide?
The IUPAC name of 3-[(2-bromophenyl)carbamoyl-butan-2-ylamino]-N-(1-phenylethyl)propanamide (CID 42699218) is 3-[(2-bromophenyl)carbamoyl-butan-2-ylamino]-N-(1-phenylethyl)propanamide.
What is the SMILES notation for 3-[(2-bromophenyl)carbamoyl-butan-2-ylamino]-N-(1-phenylethyl)propanamide?
The canonical SMILES for 3-[(2-bromophenyl)carbamoyl-butan-2-ylamino]-N-(1-phenylethyl)propanamide is CCC(C)N(CCC(=O)NC(C)c1ccccc1)C(=O)Nc1ccccc1Br.
What is the InChIKey of 3-[(2-bromophenyl)carbamoyl-butan-2-ylamino]-N-(1-phenylethyl)propanamide?
The InChIKey is SETTWQWIIBQLPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BrN3O2/c1-4-16(2)26(22(28)25-20-13-9-8-12-19(20)23)15-14-21(27)24-17(3)18-10-6-5-7-11-18/h5-13,16-17H,4,14-15H2,1-3H3,(H,24,27)(H,25,28).
What are the key properties of 3-[(2-bromophenyl)carbamoyl-butan-2-ylamino]-N-(1-phenylethyl)propanamide?
3-[(2-bromophenyl)carbamoyl-butan-2-ylamino]-N-(1-phenylethyl)propanamide has a molecular weight of 446.39 g/mol, XLogP of 5.35, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromophenyl)carbamoyl-butan-2-ylamino]-N-(1-phenylethyl)propanamide is sourced from PubChem (CID 42699218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).