N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropyl-3-nitrobenzamide

C25H26N4O4 — CID 1057129

IUPACN-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropyl-3-nitrobenzamide
SMILESCn1cccc1CN(Cc1ccccc1)C(=O)CN(C(=O)c1cccc([N+](=O)[O-])c1)C1CC1
InChIInChI=1S/C25H26N4O4/c1-26-14-6-11-23(26)17-27(16-19-7-3-2-4-8-19)24(30)18-28(21-12-13-21)25(31)20-9-5-10-22(15-20)29(32)33/h2-11,14-15,21H,12-13,16-18H2,1H3
InChIKeyOUEZOCAMBGSFAI-UHFFFAOYSA-N
MW446.51 g/mol
LogP3.77
Rot. Bonds9

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

N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropyl-3-nitrobenzamide (PubChem CID 1057129) has the molecular formula C25H26N4O4 and a molecular weight of 446.51 g/mol. Its IUPAC name is N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropyl-3-nitrobenzamide
PubChem CID1057129
Molecular FormulaC25H26N4O4
Molecular Weight446.51 g/mol
Exact Mass446.20
IUPAC NameN-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropyl-3-nitrobenzamide
SMILESCn1cccc1CN(Cc1ccccc1)C(=O)CN(C(=O)c1cccc([N+](=O)[O-])c1)C1CC1
InChIInChI=1S/C25H26N4O4/c1-26-14-6-11-23(26)17-27(16-19-7-3-2-4-8-19)24(30)18-28(21-12-13-21)25(31)20-9-5-10-22(15-20)29(32)33/h2-11,14-15,21H,12-13,16-18H2,1H3
InChIKeyOUEZOCAMBGSFAI-UHFFFAOYSA-N
XLogP3.77
TPSA88.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 53.77
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-benzyl-2-[cyclopropyl-[(4-nitrophenyl)carbamoyl]amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3397911
N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-cyclohexyl-3-nitrobenzamide
CID 3323883
N-(3-methoxypropyl)-N-[(1-methylpyrrol-2-yl)methyl]-3-nitrobenzamide
CID 42759868
N-cyclopropyl-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-nitrobenzamide
CID 1028621
N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-3-nitrobenzamide
CID 3505125
N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-nitro-N-propylbenzamide
CID 4044009
3-chloro-N-cyclopropyl-N-[2-[furan-2-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]benzamide
CID 1057199
N-butyl-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-nitrobenzamide
CID 3885493
N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-propan-2-ylbenzamide
CID 1057025
N-cyclopropyl-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-ethylbenzamide
CID 1200621
N-[(1-benzylpyrrol-2-yl)methyl]-N-(2-methoxyethyl)-3-nitrobenzamide
CID 3617137
3-chloro-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]benzamide
CID 810006

Frequently Asked Questions

What is the IUPAC name of N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropyl-3-nitrobenzamide?
The IUPAC name of N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropyl-3-nitrobenzamide (CID 1057129) is N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropyl-3-nitrobenzamide.
What is the SMILES notation for N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropyl-3-nitrobenzamide?
The canonical SMILES for N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropyl-3-nitrobenzamide is Cn1cccc1CN(Cc1ccccc1)C(=O)CN(C(=O)c1cccc([N+](=O)[O-])c1)C1CC1.
What is the InChIKey of N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropyl-3-nitrobenzamide?
The InChIKey is OUEZOCAMBGSFAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4/c1-26-14-6-11-23(26)17-27(16-19-7-3-2-4-8-19)24(30)18-28(21-12-13-21)25(31)20-9-5-10-22(15-20)29(32)33/h2-11,14-15,21H,12-13,16-18H2,1H3.
What are the key properties of N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropyl-3-nitrobenzamide?
N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropyl-3-nitrobenzamide has a molecular weight of 446.51 g/mol, XLogP of 3.77, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropyl-3-nitrobenzamide is sourced from PubChem (CID 1057129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).