2-(benzylcarbamoylamino)-N-[(3-bromophenyl)methyl]-3-methylbutanamide

C20H24BrN3O2 — CID 55596529

IUPAC2-(benzylcarbamoylamino)-N-[(3-bromophenyl)methyl]-3-methylbutanamide
SMILESCC(C)C(NC(=O)NCc1ccccc1)C(=O)NCc1cccc(Br)c1
InChIInChI=1S/C20H24BrN3O2/c1-14(2)18(19(25)22-13-16-9-6-10-17(21)11-16)24-20(26)23-12-15-7-4-3-5-8-15/h3-11,14,18H,12-13H2,1-2H3,(H,22,25)(H2,23,24,26)
InChIKeyUYCIODFOKGOHHD-UHFFFAOYSA-N
MW418.34 g/mol
LogP3.59
Rot. Bonds7

About 2-(benzylcarbamoylamino)-N-[(3-bromophenyl)methyl]-3-methylbutanamide

2-(benzylcarbamoylamino)-N-[(3-bromophenyl)methyl]-3-methylbutanamide (PubChem CID 55596529) has the molecular formula C20H24BrN3O2 and a molecular weight of 418.34 g/mol. Its IUPAC name is 2-(benzylcarbamoylamino)-N-[(3-bromophenyl)methyl]-3-methylbutanamide.

Molecular Properties

Compound Name2-(benzylcarbamoylamino)-N-[(3-bromophenyl)methyl]-3-methylbutanamide
PubChem CID55596529
Molecular FormulaC20H24BrN3O2
Molecular Weight418.34 g/mol
Exact Mass417.11
IUPAC Name2-(benzylcarbamoylamino)-N-[(3-bromophenyl)methyl]-3-methylbutanamide
SMILESCC(C)C(NC(=O)NCc1ccccc1)C(=O)NCc1cccc(Br)c1
InChIInChI=1S/C20H24BrN3O2/c1-14(2)18(19(25)22-13-16-9-6-10-17(21)11-16)24-20(26)23-12-15-7-4-3-5-8-15/h3-11,14,18H,12-13H2,1-2H3,(H,22,25)(H2,23,24,26)
InChIKeyUYCIODFOKGOHHD-UHFFFAOYSA-N
XLogP3.59
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.34
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[(3-bromophenyl)methylcarbamoylamino]-3-methylbutanoic acid
CID 30070773
2-(benzylcarbamoylamino)-3-methyl-N-[2-(methylamino)ethyl]butanamide
CID 119502329
2-(benzylcarbamoylamino)-N-(3-hydroxypropyl)-3-methylbutanamide
CID 78854431
5-[(3-bromophenyl)methylcarbamoylamino]hexanoic acid
CID 82848910
N-[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-2-bromobenzamide
CID 17391425
methyl (2S)-2-(benzylcarbamoylamino)-3-methylbutanoate
CID 2002081
4-[2-[[2-(benzylcarbamoylamino)-3-methylbutanoyl]amino]ethyl]benzoic acid
CID 119168687
2-(benzylcarbamoylamino)-N-[2-(4-chlorophenyl)ethyl]-3-methylbutanamide
CID 55544274
(2R)-2-[(3-bromophenyl)methylcarbamoylamino]-3-hydroxypropanoic acid
CID 80756236
(2R)-N-benzyl-2-(chloroamino)-3-methylbutanamide
CID 88902404
N-benzyl-3-methyl-2-(methylamino)butanamide
CID 21365821
2-(benzylcarbamoylamino)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methylbutanamide
CID 55543538

Frequently Asked Questions

What is the IUPAC name of 2-(benzylcarbamoylamino)-N-[(3-bromophenyl)methyl]-3-methylbutanamide?
The IUPAC name of 2-(benzylcarbamoylamino)-N-[(3-bromophenyl)methyl]-3-methylbutanamide (CID 55596529) is 2-(benzylcarbamoylamino)-N-[(3-bromophenyl)methyl]-3-methylbutanamide.
What is the SMILES notation for 2-(benzylcarbamoylamino)-N-[(3-bromophenyl)methyl]-3-methylbutanamide?
The canonical SMILES for 2-(benzylcarbamoylamino)-N-[(3-bromophenyl)methyl]-3-methylbutanamide is CC(C)C(NC(=O)NCc1ccccc1)C(=O)NCc1cccc(Br)c1.
What is the InChIKey of 2-(benzylcarbamoylamino)-N-[(3-bromophenyl)methyl]-3-methylbutanamide?
The InChIKey is UYCIODFOKGOHHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrN3O2/c1-14(2)18(19(25)22-13-16-9-6-10-17(21)11-16)24-20(26)23-12-15-7-4-3-5-8-15/h3-11,14,18H,12-13H2,1-2H3,(H,22,25)(H2,23,24,26).
What are the key properties of 2-(benzylcarbamoylamino)-N-[(3-bromophenyl)methyl]-3-methylbutanamide?
2-(benzylcarbamoylamino)-N-[(3-bromophenyl)methyl]-3-methylbutanamide has a molecular weight of 418.34 g/mol, XLogP of 3.59, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylcarbamoylamino)-N-[(3-bromophenyl)methyl]-3-methylbutanamide is sourced from PubChem (CID 55596529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).