N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-nitro-N-propylbenzamide

C21H26N4O4 — CID 4044009

IUPACN-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-nitro-N-propylbenzamide
SMILESCCCN(CC(=O)N(Cc1cccn1C)C1CC1)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H26N4O4/c1-3-12-23(21(27)16-6-8-18(9-7-16)25(28)29)15-20(26)24(17-10-11-17)14-19-5-4-13-22(19)2/h4-9,13,17H,3,10-12,14-15H2,1-2H3
InChIKeyGZXDUVBZJQMHSX-UHFFFAOYSA-N
MW398.46 g/mol
LogP2.98
Rot. Bonds9

About N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-nitro-N-propylbenzamide

N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-nitro-N-propylbenzamide (PubChem CID 4044009) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-nitro-N-propylbenzamide.

Molecular Properties

Compound NameN-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-nitro-N-propylbenzamide
PubChem CID4044009
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC NameN-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-nitro-N-propylbenzamide
SMILESCCCN(CC(=O)N(Cc1cccn1C)C1CC1)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H26N4O4/c1-3-12-23(21(27)16-6-8-18(9-7-16)25(28)29)15-20(26)24(17-10-11-17)14-19-5-4-13-22(19)2/h4-9,13,17H,3,10-12,14-15H2,1-2H3
InChIKeyGZXDUVBZJQMHSX-UHFFFAOYSA-N
XLogP2.98
TPSA88.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-butyl-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-ethylbenzamide
CID 3473022
N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-propylbutanamide
CID 5002955
N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-propyl-3-(trifluoromethyl)benzamide
CID 4044022
N-cyclopropyl-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-ethylbenzamide
CID 1200621
N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-fluoro-N-(2-methoxyethyl)benzamide
CID 4237806
N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-(4-nitrophenyl)-N-prop-2-enylprop-2-enamide
CID 4644998
2-[benzylcarbamoyl(propyl)amino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3906670
2-[cyclohexylcarbamoyl(propyl)amino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3932345
N-[(1-methylpyrrol-2-yl)methyl]-4-nitro-N-prop-2-enylbenzamide
CID 42759910
N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-(4-nitrophenyl)-N-propan-2-ylprop-2-enamide
CID 3316075
N-butan-2-yl-2-chloro-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-nitrobenzamide
CID 3449553
4-butyl-N-cyclohexyl-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]benzamide
CID 4042196

Frequently Asked Questions

What is the IUPAC name of N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-nitro-N-propylbenzamide?
The IUPAC name of N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-nitro-N-propylbenzamide (CID 4044009) is N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-nitro-N-propylbenzamide.
What is the SMILES notation for N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-nitro-N-propylbenzamide?
The canonical SMILES for N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-nitro-N-propylbenzamide is CCCN(CC(=O)N(Cc1cccn1C)C1CC1)C(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-nitro-N-propylbenzamide?
The InChIKey is GZXDUVBZJQMHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-3-12-23(21(27)16-6-8-18(9-7-16)25(28)29)15-20(26)24(17-10-11-17)14-19-5-4-13-22(19)2/h4-9,13,17H,3,10-12,14-15H2,1-2H3.
What are the key properties of N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-nitro-N-propylbenzamide?
N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-nitro-N-propylbenzamide has a molecular weight of 398.46 g/mol, XLogP of 2.98, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-nitro-N-propylbenzamide is sourced from PubChem (CID 4044009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).