N-[1-(4-bromophenyl)propan-2-yl]-3-methyl-2-(phenylcarbamoylamino)butanamide

C21H26BrN3O2 — CID 55717101

IUPACN-[1-(4-bromophenyl)propan-2-yl]-3-methyl-2-(phenylcarbamoylamino)butanamide
SMILESCC(Cc1ccc(Br)cc1)NC(=O)C(NC(=O)Nc1ccccc1)C(C)C
InChIInChI=1S/C21H26BrN3O2/c1-14(2)19(25-21(27)24-18-7-5-4-6-8-18)20(26)23-15(3)13-16-9-11-17(22)12-10-16/h4-12,14-15,19H,13H2,1-3H3,(H,23,26)(H2,24,25,27)
InChIKeyMGFVJDAFNQMHPF-UHFFFAOYSA-N
MW432.36 g/mol
LogP4.34
Rot. Bonds7

About N-[1-(4-bromophenyl)propan-2-yl]-3-methyl-2-(phenylcarbamoylamino)butanamide

N-[1-(4-bromophenyl)propan-2-yl]-3-methyl-2-(phenylcarbamoylamino)butanamide (PubChem CID 55717101) has the molecular formula C21H26BrN3O2 and a molecular weight of 432.36 g/mol. Its IUPAC name is N-[1-(4-bromophenyl)propan-2-yl]-3-methyl-2-(phenylcarbamoylamino)butanamide.

Molecular Properties

Compound NameN-[1-(4-bromophenyl)propan-2-yl]-3-methyl-2-(phenylcarbamoylamino)butanamide
PubChem CID55717101
Molecular FormulaC21H26BrN3O2
Molecular Weight432.36 g/mol
Exact Mass431.12
IUPAC NameN-[1-(4-bromophenyl)propan-2-yl]-3-methyl-2-(phenylcarbamoylamino)butanamide
SMILESCC(Cc1ccc(Br)cc1)NC(=O)C(NC(=O)Nc1ccccc1)C(C)C
InChIInChI=1S/C21H26BrN3O2/c1-14(2)19(25-21(27)24-18-7-5-4-6-8-18)20(26)23-15(3)13-16-9-11-17(22)12-10-16/h4-12,14-15,19H,13H2,1-3H3,(H,23,26)(H2,24,25,27)
InChIKeyMGFVJDAFNQMHPF-UHFFFAOYSA-N
XLogP4.34
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.36
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(4-bromophenyl)methyl (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617139
ethyl N-[1-[1-(4-bromophenyl)propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 55848909
N-(1-amino-1-oxopropan-2-yl)-3-methyl-2-(phenylcarbamoylamino)butanamide
CID 134045604
3-methyl-N-[4-(2-methylpropanoylamino)phenyl]-2-(phenylcarbamoylamino)butanamide
CID 78773473
N-[4-(furan-2-yl)butan-2-yl]-3-methyl-2-(phenylcarbamoylamino)butanamide
CID 55364071
(2R)-2-amino-N-[1-(4-bromophenyl)propan-2-yl]propanamide;hydrochloride
CID 119295652
N-(4-fluorophenyl)-3-methyl-2-(phenylcarbamoylamino)butanamide
CID 17462903
N-[(2S)-1-(4-bromophenyl)propan-2-yl]-3-phenylpropanamide
CID 51948784
3-[1-(4-bromophenyl)propan-2-ylamino]-3-oxopropanoic acid
CID 62230124
N-[(2-chlorophenyl)methyl]-3-methyl-2-(phenylcarbamoylamino)butanamide
CID 46643344
(2S)-2-amino-N-[1-(4-bromophenyl)propan-2-yl]butanamide
CID 79024112
N-[1-(4-bromophenyl)propan-2-yl]-2-propan-2-ylsulfonylpropanamide
CID 51123377

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromophenyl)propan-2-yl]-3-methyl-2-(phenylcarbamoylamino)butanamide?
The IUPAC name of N-[1-(4-bromophenyl)propan-2-yl]-3-methyl-2-(phenylcarbamoylamino)butanamide (CID 55717101) is N-[1-(4-bromophenyl)propan-2-yl]-3-methyl-2-(phenylcarbamoylamino)butanamide.
What is the SMILES notation for N-[1-(4-bromophenyl)propan-2-yl]-3-methyl-2-(phenylcarbamoylamino)butanamide?
The canonical SMILES for N-[1-(4-bromophenyl)propan-2-yl]-3-methyl-2-(phenylcarbamoylamino)butanamide is CC(Cc1ccc(Br)cc1)NC(=O)C(NC(=O)Nc1ccccc1)C(C)C.
What is the InChIKey of N-[1-(4-bromophenyl)propan-2-yl]-3-methyl-2-(phenylcarbamoylamino)butanamide?
The InChIKey is MGFVJDAFNQMHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrN3O2/c1-14(2)19(25-21(27)24-18-7-5-4-6-8-18)20(26)23-15(3)13-16-9-11-17(22)12-10-16/h4-12,14-15,19H,13H2,1-3H3,(H,23,26)(H2,24,25,27).
What are the key properties of N-[1-(4-bromophenyl)propan-2-yl]-3-methyl-2-(phenylcarbamoylamino)butanamide?
N-[1-(4-bromophenyl)propan-2-yl]-3-methyl-2-(phenylcarbamoylamino)butanamide has a molecular weight of 432.36 g/mol, XLogP of 4.34, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromophenyl)propan-2-yl]-3-methyl-2-(phenylcarbamoylamino)butanamide is sourced from PubChem (CID 55717101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).