N-(4-bromo-2-methylphenyl)-2-[[(S)-cyclopropyl(phenyl)methyl]carbamoylamino]acetamide

C20H22BrN3O2 — CID 41285988

IUPACN-(4-bromo-2-methylphenyl)-2-[[(S)-cyclopropyl(phenyl)methyl]carbamoylamino]acetamide
SMILESCc1cc(Br)ccc1NC(=O)CNC(=O)N[C@H](c1ccccc1)C1CC1
InChIInChI=1S/C20H22BrN3O2/c1-13-11-16(21)9-10-17(13)23-18(25)12-22-20(26)24-19(15-7-8-15)14-5-3-2-4-6-14/h2-6,9-11,15,19H,7-8,12H2,1H3,(H,23,25)(H2,22,24,26)/t19-/m1/s1
InChIKeyQZLVIXBEZIZJNJ-LJQANCHMSA-N
MW416.32 g/mol
LogP4.15
Rot. Bonds6

About N-(4-bromo-2-methylphenyl)-2-[[(S)-cyclopropyl(phenyl)methyl]carbamoylamino]acetamide

N-(4-bromo-2-methylphenyl)-2-[[(S)-cyclopropyl(phenyl)methyl]carbamoylamino]acetamide (PubChem CID 41285988) has the molecular formula C20H22BrN3O2 and a molecular weight of 416.32 g/mol. Its IUPAC name is N-(4-bromo-2-methylphenyl)-2-[[(S)-cyclopropyl(phenyl)methyl]carbamoylamino]acetamide.

Molecular Properties

Compound NameN-(4-bromo-2-methylphenyl)-2-[[(S)-cyclopropyl(phenyl)methyl]carbamoylamino]acetamide
PubChem CID41285988
Molecular FormulaC20H22BrN3O2
Molecular Weight416.32 g/mol
Exact Mass415.09
IUPAC NameN-(4-bromo-2-methylphenyl)-2-[[(S)-cyclopropyl(phenyl)methyl]carbamoylamino]acetamide
SMILESCc1cc(Br)ccc1NC(=O)CNC(=O)N[C@H](c1ccccc1)C1CC1
InChIInChI=1S/C20H22BrN3O2/c1-13-11-16(21)9-10-17(13)23-18(25)12-22-20(26)24-19(15-7-8-15)14-5-3-2-4-6-14/h2-6,9-11,15,19H,7-8,12H2,1H3,(H,23,25)(H2,22,24,26)/t19-/m1/s1
InChIKeyQZLVIXBEZIZJNJ-LJQANCHMSA-N
XLogP4.15
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.32
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]cyclopropanecarboxamide
CID 27781440
N-(4-bromo-2-methylphenyl)-2-(1-pyridin-2-ylethylcarbamoylamino)acetamide
CID 42954179
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-(1,2-diphenylethylamino)acetamide
CID 16561679
N-(4-bromo-2-methylphenyl)-2-[(1-phenylcyclobutyl)methylcarbamoylamino]acetamide
CID 52550986
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(2-bromophenyl)sulfanylpropanamide
CID 55704272
N-(4-bromo-2-methylphenyl)-2-[[2-(tert-butylamino)-2-oxoethyl]carbamoylamino]acetamide
CID 55485275
2-[[(R)-cyclobutyl(phenyl)methyl]carbamoylamino]-N-(2,2,2-trifluoroethyl)acetamide
CID 95312553
N-(4-bromo-2-methylphenyl)-2-[[2-[cyclohexyl(methyl)amino]acetyl]amino]acetamide
CID 17432748
N-[1-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 17490654
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-methylsulfanylpropanamide
CID 18160466
N-(4-bromo-2-methylphenyl)-2-piperidin-4-ylacetamide
CID 54910115
3-(benzenesulfonyl)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]propanamide
CID 18159015

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methylphenyl)-2-[[(S)-cyclopropyl(phenyl)methyl]carbamoylamino]acetamide?
The IUPAC name of N-(4-bromo-2-methylphenyl)-2-[[(S)-cyclopropyl(phenyl)methyl]carbamoylamino]acetamide (CID 41285988) is N-(4-bromo-2-methylphenyl)-2-[[(S)-cyclopropyl(phenyl)methyl]carbamoylamino]acetamide.
What is the SMILES notation for N-(4-bromo-2-methylphenyl)-2-[[(S)-cyclopropyl(phenyl)methyl]carbamoylamino]acetamide?
The canonical SMILES for N-(4-bromo-2-methylphenyl)-2-[[(S)-cyclopropyl(phenyl)methyl]carbamoylamino]acetamide is Cc1cc(Br)ccc1NC(=O)CNC(=O)N[C@H](c1ccccc1)C1CC1.
What is the InChIKey of N-(4-bromo-2-methylphenyl)-2-[[(S)-cyclopropyl(phenyl)methyl]carbamoylamino]acetamide?
The InChIKey is QZLVIXBEZIZJNJ-LJQANCHMSA-N. The full InChI is InChI=1S/C20H22BrN3O2/c1-13-11-16(21)9-10-17(13)23-18(25)12-22-20(26)24-19(15-7-8-15)14-5-3-2-4-6-14/h2-6,9-11,15,19H,7-8,12H2,1H3,(H,23,25)(H2,22,24,26)/t19-/m1/s1.
What are the key properties of N-(4-bromo-2-methylphenyl)-2-[[(S)-cyclopropyl(phenyl)methyl]carbamoylamino]acetamide?
N-(4-bromo-2-methylphenyl)-2-[[(S)-cyclopropyl(phenyl)methyl]carbamoylamino]acetamide has a molecular weight of 416.32 g/mol, XLogP of 4.15, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-methylphenyl)-2-[[(S)-cyclopropyl(phenyl)methyl]carbamoylamino]acetamide is sourced from PubChem (CID 41285988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).