N-benzyl-N-[(1-benzylpyrrol-2-yl)methyl]-4-nitrobenzamide

C26H23N3O3 — CID 42763101

IUPACN-benzyl-N-[(1-benzylpyrrol-2-yl)methyl]-4-nitrobenzamide
SMILESO=C(c1ccc([N+](=O)[O-])cc1)N(Cc1ccccc1)Cc1cccn1Cc1ccccc1
InChIInChI=1S/C26H23N3O3/c30-26(23-13-15-24(16-14-23)29(31)32)28(19-22-10-5-2-6-11-22)20-25-12-7-17-27(25)18-21-8-3-1-4-9-21/h1-17H,18-20H2
InChIKeyDDOOBSZOANBGMZ-UHFFFAOYSA-N
MW425.49 g/mol
LogP5.29
Rot. Bonds8

About N-benzyl-N-[(1-benzylpyrrol-2-yl)methyl]-4-nitrobenzamide

N-benzyl-N-[(1-benzylpyrrol-2-yl)methyl]-4-nitrobenzamide (PubChem CID 42763101) has the molecular formula C26H23N3O3 and a molecular weight of 425.49 g/mol. Its IUPAC name is N-benzyl-N-[(1-benzylpyrrol-2-yl)methyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-benzyl-N-[(1-benzylpyrrol-2-yl)methyl]-4-nitrobenzamide
PubChem CID42763101
Molecular FormulaC26H23N3O3
Molecular Weight425.49 g/mol
Exact Mass425.17
IUPAC NameN-benzyl-N-[(1-benzylpyrrol-2-yl)methyl]-4-nitrobenzamide
SMILESO=C(c1ccc([N+](=O)[O-])cc1)N(Cc1ccccc1)Cc1cccn1Cc1ccccc1
InChIInChI=1S/C26H23N3O3/c30-26(23-13-15-24(16-14-23)29(31)32)28(19-22-10-5-2-6-11-22)20-25-12-7-17-27(25)18-21-8-3-1-4-9-21/h1-17H,18-20H2
InChIKeyDDOOBSZOANBGMZ-UHFFFAOYSA-N
XLogP5.29
TPSA68.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.49
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-benzyl-N-[(1-benzylpyrrol-2-yl)methyl]-4-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-benzyl-N-[[1-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]pyrrol-2-yl]methyl]-4-nitrobenzamide
CID 42882662
(E)-N-benzyl-N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide
CID 6071450
N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-4-nitro-N-prop-2-enylbenzamide
CID 42663050
N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)-4-nitrobenzamide
CID 42663042
N-[(1-benzylpyrrol-2-yl)methyl]-N-(2-methoxyethyl)-3-nitrobenzamide
CID 3617137
N-benzyl-N-[(1-benzylpyrrol-2-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 3400775
N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-4-nitro-N-prop-2-enylbenzamide
CID 42763850
N-benzyl-N-[2-[3-methoxypropyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-nitrobenzamide
CID 3375800
N-benzyl-4-nitro-N-(2-phenylethyl)benzamide
CID 26881227
N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-chloro-3-nitro-N-prop-2-enylbenzamide
CID 46123726
N-benzyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-4-phenylbenzamide
CID 3546088
N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-propan-2-ylbenzamide
CID 4618211

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(1-benzylpyrrol-2-yl)methyl]-4-nitrobenzamide?
The IUPAC name of N-benzyl-N-[(1-benzylpyrrol-2-yl)methyl]-4-nitrobenzamide (CID 42763101) is N-benzyl-N-[(1-benzylpyrrol-2-yl)methyl]-4-nitrobenzamide.
What is the SMILES notation for N-benzyl-N-[(1-benzylpyrrol-2-yl)methyl]-4-nitrobenzamide?
The canonical SMILES for N-benzyl-N-[(1-benzylpyrrol-2-yl)methyl]-4-nitrobenzamide is O=C(c1ccc([N+](=O)[O-])cc1)N(Cc1ccccc1)Cc1cccn1Cc1ccccc1.
What is the InChIKey of N-benzyl-N-[(1-benzylpyrrol-2-yl)methyl]-4-nitrobenzamide?
The InChIKey is DDOOBSZOANBGMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O3/c30-26(23-13-15-24(16-14-23)29(31)32)28(19-22-10-5-2-6-11-22)20-25-12-7-17-27(25)18-21-8-3-1-4-9-21/h1-17H,18-20H2.
What are the key properties of N-benzyl-N-[(1-benzylpyrrol-2-yl)methyl]-4-nitrobenzamide?
N-benzyl-N-[(1-benzylpyrrol-2-yl)methyl]-4-nitrobenzamide has a molecular weight of 425.49 g/mol, XLogP of 5.29, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(1-benzylpyrrol-2-yl)methyl]-4-nitrobenzamide is sourced from PubChem (CID 42763101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).