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

C24H34N4O5 — CID 3505125

IUPACN-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-3-nitrobenzamide
SMILESCCCCN(Cc1cccn1C)C(=O)CN(CCCOCC)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H34N4O5/c1-4-6-14-26(18-22-12-8-13-25(22)3)23(29)19-27(15-9-16-33-5-2)24(30)20-10-7-11-21(17-20)28(31)32/h7-8,10-13,17H,4-6,9,14-16,18-19H2,1-3H3
InChIKeyZPBMVGSWPTUMGE-UHFFFAOYSA-N
MW458.56 g/mol
LogP3.63
Rot. Bonds14

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

N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-3-nitrobenzamide (PubChem CID 3505125) has the molecular formula C24H34N4O5 and a molecular weight of 458.56 g/mol. Its IUPAC name is N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-3-nitrobenzamide
PubChem CID3505125
Molecular FormulaC24H34N4O5
Molecular Weight458.56 g/mol
Exact Mass458.25
IUPAC NameN-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-3-nitrobenzamide
SMILESCCCCN(Cc1cccn1C)C(=O)CN(CCCOCC)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H34N4O5/c1-4-6-14-26(18-22-12-8-13-25(22)3)23(29)19-27(15-9-16-33-5-2)24(30)20-10-7-11-21(17-20)28(31)32/h7-8,10-13,17H,4-6,9,14-16,18-19H2,1-3H3
InChIKeyZPBMVGSWPTUMGE-UHFFFAOYSA-N
XLogP3.63
TPSA97.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-nitrobenzamide
CID 3885493
N-(3-methoxypropyl)-N-[(1-methylpyrrol-2-yl)methyl]-3-nitrobenzamide
CID 42759868
N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)naphthalene-2-carboxamide
CID 4541254
3-bromo-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide
CID 3985502
N-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-nitrobenzamide
CID 3634694
N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-4-methyl-3-nitrobenzamide
CID 4567287
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
(2R)-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-2-chloro-N-(3-ethoxypropyl)propanamide
CID 7348081
N-butyl-2-[(2,6-dimethylphenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3492352
N-(3-ethoxypropyl)-4-fluoro-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]benzamide
CID 3982515
N-butyl-3-fluoro-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]benzamide
CID 4016065

Frequently Asked Questions

What is the IUPAC name of N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-3-nitrobenzamide?
The IUPAC name of N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-3-nitrobenzamide (CID 3505125) is N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-3-nitrobenzamide.
What is the SMILES notation for N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-3-nitrobenzamide?
The canonical SMILES for N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-3-nitrobenzamide is CCCCN(Cc1cccn1C)C(=O)CN(CCCOCC)C(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-3-nitrobenzamide?
The InChIKey is ZPBMVGSWPTUMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O5/c1-4-6-14-26(18-22-12-8-13-25(22)3)23(29)19-27(15-9-16-33-5-2)24(30)20-10-7-11-21(17-20)28(31)32/h7-8,10-13,17H,4-6,9,14-16,18-19H2,1-3H3.
What are the key properties of N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-3-nitrobenzamide?
N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-3-nitrobenzamide has a molecular weight of 458.56 g/mol, XLogP of 3.63, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-3-nitrobenzamide is sourced from PubChem (CID 3505125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).