2-[(3-fluorophenyl)carbamoyl-propylamino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide

C22H31FN4O2 — CID 3408117

IUPAC2-[(3-fluorophenyl)carbamoyl-propylamino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
SMILESCCCN(CC(=O)N(Cc1cccn1C)CC(C)C)C(=O)Nc1cccc(F)c1
InChIInChI=1S/C22H31FN4O2/c1-5-11-26(22(29)24-19-9-6-8-18(23)13-19)16-21(28)27(14-17(2)3)15-20-10-7-12-25(20)4/h6-10,12-13,17H,5,11,14-16H2,1-4H3,(H,24,29)
InChIKeyJBXKYZQHKHSKSR-UHFFFAOYSA-N
MW402.51 g/mol
LogP4.09
Rot. Bonds9

About 2-[(3-fluorophenyl)carbamoyl-propylamino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide

2-[(3-fluorophenyl)carbamoyl-propylamino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide (PubChem CID 3408117) has the molecular formula C22H31FN4O2 and a molecular weight of 402.51 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)carbamoyl-propylamino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[(3-fluorophenyl)carbamoyl-propylamino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
PubChem CID3408117
Molecular FormulaC22H31FN4O2
Molecular Weight402.51 g/mol
Exact Mass402.24
IUPAC Name2-[(3-fluorophenyl)carbamoyl-propylamino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
SMILESCCCN(CC(=O)N(Cc1cccn1C)CC(C)C)C(=O)Nc1cccc(F)c1
InChIInChI=1S/C22H31FN4O2/c1-5-11-26(22(29)24-19-9-6-8-18(23)13-19)16-21(28)27(14-17(2)3)15-20-10-7-12-25(20)4/h6-10,12-13,17H,5,11,14-16H2,1-4H3,(H,24,29)
InChIKeyJBXKYZQHKHSKSR-UHFFFAOYSA-N
XLogP4.09
TPSA57.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.51
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3,4-dimethylphenyl)carbamoyl-propylamino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3562437
2-[tert-butylcarbamoyl(propyl)amino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3946243
2-[butyl-[(3-fluorophenyl)carbamoyl]amino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 5108993
N-butyl-3-fluoro-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]benzamide
CID 4016065
2-[(2,4-difluorophenyl)carbamoyl-(2-methylpropyl)amino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3597442
2-[[(2R)-butan-2-yl]-[(3-fluorophenyl)carbamoyl]amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 7415044
N-(2-methylpropyl)-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]propanamide
CID 42767748
2-[butan-2-yl-[(3-chlorophenyl)carbamoyl]amino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 5115216
2-[butyl(ethylcarbamoyl)amino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3601596
3-methoxy-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-propylbenzamide
CID 4270799
2-[2-methoxyethyl-[(4-propan-2-ylphenyl)carbamoyl]amino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 5164133
2-[cyclopropyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3309264

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)carbamoyl-propylamino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide?
The IUPAC name of 2-[(3-fluorophenyl)carbamoyl-propylamino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide (CID 3408117) is 2-[(3-fluorophenyl)carbamoyl-propylamino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide.
What is the SMILES notation for 2-[(3-fluorophenyl)carbamoyl-propylamino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide?
The canonical SMILES for 2-[(3-fluorophenyl)carbamoyl-propylamino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide is CCCN(CC(=O)N(Cc1cccn1C)CC(C)C)C(=O)Nc1cccc(F)c1.
What is the InChIKey of 2-[(3-fluorophenyl)carbamoyl-propylamino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide?
The InChIKey is JBXKYZQHKHSKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN4O2/c1-5-11-26(22(29)24-19-9-6-8-18(23)13-19)16-21(28)27(14-17(2)3)15-20-10-7-12-25(20)4/h6-10,12-13,17H,5,11,14-16H2,1-4H3,(H,24,29).
What are the key properties of 2-[(3-fluorophenyl)carbamoyl-propylamino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide?
2-[(3-fluorophenyl)carbamoyl-propylamino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide has a molecular weight of 402.51 g/mol, XLogP of 4.09, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)carbamoyl-propylamino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide is sourced from PubChem (CID 3408117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).