2-[(3-chloro-4-methylphenyl)carbamoyl-cyclopropylamino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide

C22H27ClN4O2 — CID 1200654

IUPAC2-[(3-chloro-4-methylphenyl)carbamoyl-cyclopropylamino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide
SMILESCc1ccc(NC(=O)N(CC(=O)N(Cc2cccn2C)C2CC2)C2CC2)cc1Cl
InChIInChI=1S/C22H27ClN4O2/c1-15-5-6-16(12-20(15)23)24-22(29)27(18-9-10-18)14-21(28)26(17-7-8-17)13-19-4-3-11-25(19)2/h3-6,11-12,17-18H,7-10,13-14H2,1-2H3,(H,24,29)
InChIKeyNHHGPEDKYCZDMK-UHFFFAOYSA-N
MW414.94 g/mol
LogP4.17
Rot. Bonds7

About 2-[(3-chloro-4-methylphenyl)carbamoyl-cyclopropylamino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide

2-[(3-chloro-4-methylphenyl)carbamoyl-cyclopropylamino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide (PubChem CID 1200654) has the molecular formula C22H27ClN4O2 and a molecular weight of 414.94 g/mol. Its IUPAC name is 2-[(3-chloro-4-methylphenyl)carbamoyl-cyclopropylamino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[(3-chloro-4-methylphenyl)carbamoyl-cyclopropylamino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide
PubChem CID1200654
Molecular FormulaC22H27ClN4O2
Molecular Weight414.94 g/mol
Exact Mass414.18
IUPAC Name2-[(3-chloro-4-methylphenyl)carbamoyl-cyclopropylamino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide
SMILESCc1ccc(NC(=O)N(CC(=O)N(Cc2cccn2C)C2CC2)C2CC2)cc1Cl
InChIInChI=1S/C22H27ClN4O2/c1-15-5-6-16(12-20(15)23)24-22(29)27(18-9-10-18)14-21(28)26(17-7-8-17)13-19-4-3-11-25(19)2/h3-6,11-12,17-18H,7-10,13-14H2,1-2H3,(H,24,29)
InChIKeyNHHGPEDKYCZDMK-UHFFFAOYSA-N
XLogP4.17
TPSA57.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.94
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[cyclohexyl-[(3,4-dichlorophenyl)carbamoyl]amino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 4571330
2-[cyclohexyl-[(3-methylphenyl)carbamoyl]amino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 1057206
2-[(3-chloro-4-fluorophenyl)carbamoyl-propan-2-ylamino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 1057269
N-cyclopropyl-2-[(3,4-dichlorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 4273329
1-cyclopropyl-3-(4-methylphenyl)-1-[(1-methylpyrrol-2-yl)methyl]urea
CID 42760040
2-[cyclopropyl-[(3,4-dichlorophenyl)carbamoyl]amino]-N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3935358
2-[(4-chlorophenyl)carbamoyl-propan-2-ylamino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 1057237
1-cyclopropyl-3-(2,6-dichlorophenyl)-1-[(1-methylpyrrol-2-yl)methyl]urea
CID 42760064
N-cyclopropyl-2-[cyclopropyl-[(2-ethylphenyl)carbamoyl]amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3959665
N-cyclopropyl-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]cyclopropanecarboxamide
CID 811191
3-(3-chloro-4-methylphenyl)-1-cyclopropyl-1-(pyridin-4-ylmethyl)urea
CID 24535898
2-[cyclohexyl-[(2,4-dimethoxyphenyl)carbamoyl]amino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 1057219

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-methylphenyl)carbamoyl-cyclopropylamino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide?
The IUPAC name of 2-[(3-chloro-4-methylphenyl)carbamoyl-cyclopropylamino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide (CID 1200654) is 2-[(3-chloro-4-methylphenyl)carbamoyl-cyclopropylamino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide.
What is the SMILES notation for 2-[(3-chloro-4-methylphenyl)carbamoyl-cyclopropylamino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide?
The canonical SMILES for 2-[(3-chloro-4-methylphenyl)carbamoyl-cyclopropylamino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide is Cc1ccc(NC(=O)N(CC(=O)N(Cc2cccn2C)C2CC2)C2CC2)cc1Cl.
What is the InChIKey of 2-[(3-chloro-4-methylphenyl)carbamoyl-cyclopropylamino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide?
The InChIKey is NHHGPEDKYCZDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O2/c1-15-5-6-16(12-20(15)23)24-22(29)27(18-9-10-18)14-21(28)26(17-7-8-17)13-19-4-3-11-25(19)2/h3-6,11-12,17-18H,7-10,13-14H2,1-2H3,(H,24,29).
What are the key properties of 2-[(3-chloro-4-methylphenyl)carbamoyl-cyclopropylamino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide?
2-[(3-chloro-4-methylphenyl)carbamoyl-cyclopropylamino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide has a molecular weight of 414.94 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-methylphenyl)carbamoyl-cyclopropylamino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide is sourced from PubChem (CID 1200654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).