N-butyl-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-nitrobenzamide

C23H32N4O4 — CID 3885493

IUPACN-butyl-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-nitrobenzamide
SMILESCCCCN(CC(=O)N(Cc1cccn1C)CC(C)C)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H32N4O4/c1-5-6-13-25(23(29)19-9-7-10-20(14-19)27(30)31)17-22(28)26(15-18(2)3)16-21-11-8-12-24(21)4/h7-12,14,18H,5-6,13,15-17H2,1-4H3
InChIKeyTZTCLGVETLCLGW-UHFFFAOYSA-N
MW428.53 g/mol
LogP3.86
Rot. Bonds11

About N-butyl-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-nitrobenzamide

N-butyl-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-nitrobenzamide (PubChem CID 3885493) has the molecular formula C23H32N4O4 and a molecular weight of 428.53 g/mol. Its IUPAC name is N-butyl-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-butyl-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-nitrobenzamide
PubChem CID3885493
Molecular FormulaC23H32N4O4
Molecular Weight428.53 g/mol
Exact Mass428.24
IUPAC NameN-butyl-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-nitrobenzamide
SMILESCCCCN(CC(=O)N(Cc1cccn1C)CC(C)C)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H32N4O4/c1-5-6-13-25(23(29)19-9-7-10-20(14-19)27(30)31)17-22(28)26(15-18(2)3)16-21-11-8-12-24(21)4/h7-12,14,18H,5-6,13,15-17H2,1-4H3
InChIKeyTZTCLGVETLCLGW-UHFFFAOYSA-N
XLogP3.86
TPSA88.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 53.86
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-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-3-nitrobenzamide
CID 3505125
N-butyl-3-fluoro-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]benzamide
CID 4016065
4-bromo-N-butyl-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]benzamide
CID 3938676
4-chloro-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-nitro-N-propylbenzamide
CID 42767742
N-(3-methoxypropyl)-N-[(1-methylpyrrol-2-yl)methyl]-3-nitrobenzamide
CID 42759868
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
3-bromo-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-propylbenzamide
CID 4661017
N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-2-chloro-4-nitro-N-propylbenzamide
CID 3992145
N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-2-phenylacetamide
CID 3309616
N-(2-methylpropyl)-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]propanamide
CID 42767748
N-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-nitrobenzamide
CID 3634694

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-nitrobenzamide?
The IUPAC name of N-butyl-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-nitrobenzamide (CID 3885493) is N-butyl-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-nitrobenzamide.
What is the SMILES notation for N-butyl-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-nitrobenzamide?
The canonical SMILES for N-butyl-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-nitrobenzamide is CCCCN(CC(=O)N(Cc1cccn1C)CC(C)C)C(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-butyl-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-nitrobenzamide?
The InChIKey is TZTCLGVETLCLGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O4/c1-5-6-13-25(23(29)19-9-7-10-20(14-19)27(30)31)17-22(28)26(15-18(2)3)16-21-11-8-12-24(21)4/h7-12,14,18H,5-6,13,15-17H2,1-4H3.
What are the key properties of N-butyl-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-nitrobenzamide?
N-butyl-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-nitrobenzamide has a molecular weight of 428.53 g/mol, XLogP of 3.86, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-nitrobenzamide is sourced from PubChem (CID 3885493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).