N-[(3-nitrophenyl)methyl]-1-(2-phenylethyl)pyrrole-2-carboxamide

C20H19N3O3 — CID 86876376

IUPACN-[(3-nitrophenyl)methyl]-1-(2-phenylethyl)pyrrole-2-carboxamide
SMILESO=C(NCc1cccc([N+](=O)[O-])c1)c1cccn1CCc1ccccc1
InChIInChI=1S/C20H19N3O3/c24-20(21-15-17-8-4-9-18(14-17)23(25)26)19-10-5-12-22(19)13-11-16-6-2-1-3-7-16/h1-10,12,14H,11,13,15H2,(H,21,24)
InChIKeyOSOOOHIYWANJGQ-UHFFFAOYSA-N
MW349.39 g/mol
LogP3.57
Rot. Bonds7

About N-[(3-nitrophenyl)methyl]-1-(2-phenylethyl)pyrrole-2-carboxamide

N-[(3-nitrophenyl)methyl]-1-(2-phenylethyl)pyrrole-2-carboxamide (PubChem CID 86876376) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is N-[(3-nitrophenyl)methyl]-1-(2-phenylethyl)pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(3-nitrophenyl)methyl]-1-(2-phenylethyl)pyrrole-2-carboxamide
PubChem CID86876376
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC NameN-[(3-nitrophenyl)methyl]-1-(2-phenylethyl)pyrrole-2-carboxamide
SMILESO=C(NCc1cccc([N+](=O)[O-])c1)c1cccn1CCc1ccccc1
InChIInChI=1S/C20H19N3O3/c24-20(21-15-17-8-4-9-18(14-17)23(25)26)19-10-5-12-22(19)13-11-16-6-2-1-3-7-16/h1-10,12,14H,11,13,15H2,(H,21,24)
InChIKeyOSOOOHIYWANJGQ-UHFFFAOYSA-N
XLogP3.57
TPSA77.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.57
H-Bond Donors ≤ 51
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'}

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Related Compounds

N-benzyl-3-nitro(11C)benzamide
CID 71606846
2-iodo-N-[(3-nitrophenyl)methyl]benzamide
CID 47450330
6-amino-N-[(3-nitrophenyl)methyl]pyridazine-3-carboxamide
CID 62503346
N-[(3-bromophenyl)methyl]-1-propylpyrrole-2-carboxamide
CID 61410236
5-methyl-N-[(3-nitrophenyl)methyl]-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide
CID 86853274
2-fluoro-N-[(3-nitrophenyl)methyl]acetamide
CID 174553789
2-nitro-N-[(3-nitrophenyl)methyl]acetamide
CID 12512112
3-[[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]methyl]benzoic acid
CID 75415552
4-hydroxy-N-[(3-nitrophenyl)methyl]butanamide
CID 79192767
1,3-dinitrobenzene;2-phenylethylbenzene
CID 174564688
N-benzyl-3,5-dinitrobenzamide
CID 4296325
N-benzyl-3,5-dinitro(11C)benzamide
CID 71606848

Frequently Asked Questions

What is the IUPAC name of N-[(3-nitrophenyl)methyl]-1-(2-phenylethyl)pyrrole-2-carboxamide?
The IUPAC name of N-[(3-nitrophenyl)methyl]-1-(2-phenylethyl)pyrrole-2-carboxamide (CID 86876376) is N-[(3-nitrophenyl)methyl]-1-(2-phenylethyl)pyrrole-2-carboxamide.
What is the SMILES notation for N-[(3-nitrophenyl)methyl]-1-(2-phenylethyl)pyrrole-2-carboxamide?
The canonical SMILES for N-[(3-nitrophenyl)methyl]-1-(2-phenylethyl)pyrrole-2-carboxamide is O=C(NCc1cccc([N+](=O)[O-])c1)c1cccn1CCc1ccccc1.
What is the InChIKey of N-[(3-nitrophenyl)methyl]-1-(2-phenylethyl)pyrrole-2-carboxamide?
The InChIKey is OSOOOHIYWANJGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3/c24-20(21-15-17-8-4-9-18(14-17)23(25)26)19-10-5-12-22(19)13-11-16-6-2-1-3-7-16/h1-10,12,14H,11,13,15H2,(H,21,24).
What are the key properties of N-[(3-nitrophenyl)methyl]-1-(2-phenylethyl)pyrrole-2-carboxamide?
N-[(3-nitrophenyl)methyl]-1-(2-phenylethyl)pyrrole-2-carboxamide has a molecular weight of 349.39 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-nitrophenyl)methyl]-1-(2-phenylethyl)pyrrole-2-carboxamide is sourced from PubChem (CID 86876376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).