2-[(4-chlorophenyl)carbamoyl-propan-2-ylamino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide

C21H27ClN4O2 — CID 1057237

IUPAC2-[(4-chlorophenyl)carbamoyl-propan-2-ylamino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide
SMILESCC(C)N(CC(=O)N(Cc1cccn1C)C1CC1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C21H27ClN4O2/c1-15(2)25(21(28)23-17-8-6-16(22)7-9-17)14-20(27)26(18-10-11-18)13-19-5-4-12-24(19)3/h4-9,12,15,18H,10-11,13-14H2,1-3H3,(H,23,28)
InChIKeyQZSISMGPVVGPIV-UHFFFAOYSA-N
MW402.93 g/mol
LogP4.11
Rot. Bonds7

About 2-[(4-chlorophenyl)carbamoyl-propan-2-ylamino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide

2-[(4-chlorophenyl)carbamoyl-propan-2-ylamino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide (PubChem CID 1057237) has the molecular formula C21H27ClN4O2 and a molecular weight of 402.93 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)carbamoyl-propan-2-ylamino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)carbamoyl-propan-2-ylamino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide
PubChem CID1057237
Molecular FormulaC21H27ClN4O2
Molecular Weight402.93 g/mol
Exact Mass402.18
IUPAC Name2-[(4-chlorophenyl)carbamoyl-propan-2-ylamino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide
SMILESCC(C)N(CC(=O)N(Cc1cccn1C)C1CC1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C21H27ClN4O2/c1-15(2)25(21(28)23-17-8-6-16(22)7-9-17)14-20(27)26(18-10-11-18)13-19-5-4-12-24(19)3/h4-9,12,15,18H,10-11,13-14H2,1-3H3,(H,23,28)
InChIKeyQZSISMGPVVGPIV-UHFFFAOYSA-N
XLogP4.11
TPSA57.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.93
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-chloro-4-fluorophenyl)carbamoyl-propan-2-ylamino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 1057269
ethyl 4-[[[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-propan-2-ylcarbamoyl]amino]benzoate
CID 3373529
N-cyclopropyl-2-[(2-fluorophenyl)carbamoyl-propan-2-ylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 1057244
2-[butan-2-yl(phenylcarbamoyl)amino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 4027827
3,5-dichloro-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide
CID 1057124
N-cyclopropyl-2-[(2-ethylphenyl)carbamoyl-propan-2-ylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 1057271
2-[[(2S)-butan-2-yl]-[(4-ethoxyphenyl)carbamoyl]amino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 7482382
N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-2-methyl-N-propan-2-ylpropanamide
CID 42767843
N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-fluoro-N-propan-2-ylbenzamide
CID 1057094
1-cyclopropyl-3-(4-methylphenyl)-1-[(1-methylpyrrol-2-yl)methyl]urea
CID 42760040
2-[(3-chloro-4-methylphenyl)carbamoyl-cyclopropylamino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 1200654
2-[butan-2-yl-[(2-fluorophenyl)carbamoyl]amino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 4580447

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)carbamoyl-propan-2-ylamino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide?
The IUPAC name of 2-[(4-chlorophenyl)carbamoyl-propan-2-ylamino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide (CID 1057237) is 2-[(4-chlorophenyl)carbamoyl-propan-2-ylamino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide.
What is the SMILES notation for 2-[(4-chlorophenyl)carbamoyl-propan-2-ylamino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide?
The canonical SMILES for 2-[(4-chlorophenyl)carbamoyl-propan-2-ylamino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide is CC(C)N(CC(=O)N(Cc1cccn1C)C1CC1)C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)carbamoyl-propan-2-ylamino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide?
The InChIKey is QZSISMGPVVGPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O2/c1-15(2)25(21(28)23-17-8-6-16(22)7-9-17)14-20(27)26(18-10-11-18)13-19-5-4-12-24(19)3/h4-9,12,15,18H,10-11,13-14H2,1-3H3,(H,23,28).
What are the key properties of 2-[(4-chlorophenyl)carbamoyl-propan-2-ylamino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide?
2-[(4-chlorophenyl)carbamoyl-propan-2-ylamino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide has a molecular weight of 402.93 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)carbamoyl-propan-2-ylamino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide is sourced from PubChem (CID 1057237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).