N-[(1-benzylpyrrol-2-yl)methyl]-3-(4-nitrophenyl)-N-propan-2-ylprop-2-enamide

C24H25N3O3 — CID 4690184

IUPACN-[(1-benzylpyrrol-2-yl)methyl]-3-(4-nitrophenyl)-N-propan-2-ylprop-2-enamide
SMILESCC(C)N(Cc1cccn1Cc1ccccc1)C(=O)C=Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H25N3O3/c1-19(2)26(24(28)15-12-20-10-13-22(14-11-20)27(29)30)18-23-9-6-16-25(23)17-21-7-4-3-5-8-21/h3-16,19H,17-18H2,1-2H3
InChIKeyLIZLOKLEQPIOLX-UHFFFAOYSA-N
MW403.48 g/mol
LogP4.89
Rot. Bonds8

About N-[(1-benzylpyrrol-2-yl)methyl]-3-(4-nitrophenyl)-N-propan-2-ylprop-2-enamide

N-[(1-benzylpyrrol-2-yl)methyl]-3-(4-nitrophenyl)-N-propan-2-ylprop-2-enamide (PubChem CID 4690184) has the molecular formula C24H25N3O3 and a molecular weight of 403.48 g/mol. Its IUPAC name is N-[(1-benzylpyrrol-2-yl)methyl]-3-(4-nitrophenyl)-N-propan-2-ylprop-2-enamide.

Molecular Properties

Compound NameN-[(1-benzylpyrrol-2-yl)methyl]-3-(4-nitrophenyl)-N-propan-2-ylprop-2-enamide
PubChem CID4690184
Molecular FormulaC24H25N3O3
Molecular Weight403.48 g/mol
Exact Mass403.19
IUPAC NameN-[(1-benzylpyrrol-2-yl)methyl]-3-(4-nitrophenyl)-N-propan-2-ylprop-2-enamide
SMILESCC(C)N(Cc1cccn1Cc1ccccc1)C(=O)C=Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H25N3O3/c1-19(2)26(24(28)15-12-20-10-13-22(14-11-20)27(29)30)18-23-9-6-16-25(23)17-21-7-4-3-5-8-21/h3-16,19H,17-18H2,1-2H3
InChIKeyLIZLOKLEQPIOLX-UHFFFAOYSA-N
XLogP4.89
TPSA68.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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

(E)-N-benzyl-N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide
CID 6071450
(E)-N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-butyl-3-phenylprop-2-enamide
CID 42776782
(E)-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)-3-(4-nitrophenyl)prop-2-enamide
CID 6091119
(E)-N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-3-(4-nitrophenyl)prop-2-enamide
CID 6106682
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-3-(4-nitrophenyl)prop-2-enamide
CID 5141750
N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-(4-nitrophenyl)-N-propan-2-ylprop-2-enamide
CID 3316075
N-benzyl-N-[(1-benzylpyrrol-2-yl)methyl]-4-nitrobenzamide
CID 42763101
N-[(1-benzylpyrrol-2-yl)methyl]-N-cyclopropyl-3-phenylprop-2-enamide
CID 4024183
(E)-N-benzyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-phenylprop-2-enamide
CID 6077373
N-[(1-benzylpyrrol-2-yl)methyl]-2-methoxy-N-propan-2-ylacetamide
CID 810212
N-[(1-benzylpyrrol-2-yl)methyl]-2-chloro-N-propan-2-ylbenzamide
CID 5004292
(E)-N-benzyl-N-[[4-(dimethylamino)phenyl]methyl]-3-(4-nitrophenyl)prop-2-enamide
CID 42706267

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzylpyrrol-2-yl)methyl]-3-(4-nitrophenyl)-N-propan-2-ylprop-2-enamide?
The IUPAC name of N-[(1-benzylpyrrol-2-yl)methyl]-3-(4-nitrophenyl)-N-propan-2-ylprop-2-enamide (CID 4690184) is N-[(1-benzylpyrrol-2-yl)methyl]-3-(4-nitrophenyl)-N-propan-2-ylprop-2-enamide.
What is the SMILES notation for N-[(1-benzylpyrrol-2-yl)methyl]-3-(4-nitrophenyl)-N-propan-2-ylprop-2-enamide?
The canonical SMILES for N-[(1-benzylpyrrol-2-yl)methyl]-3-(4-nitrophenyl)-N-propan-2-ylprop-2-enamide is CC(C)N(Cc1cccn1Cc1ccccc1)C(=O)C=Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(1-benzylpyrrol-2-yl)methyl]-3-(4-nitrophenyl)-N-propan-2-ylprop-2-enamide?
The InChIKey is LIZLOKLEQPIOLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3/c1-19(2)26(24(28)15-12-20-10-13-22(14-11-20)27(29)30)18-23-9-6-16-25(23)17-21-7-4-3-5-8-21/h3-16,19H,17-18H2,1-2H3.
What are the key properties of N-[(1-benzylpyrrol-2-yl)methyl]-3-(4-nitrophenyl)-N-propan-2-ylprop-2-enamide?
N-[(1-benzylpyrrol-2-yl)methyl]-3-(4-nitrophenyl)-N-propan-2-ylprop-2-enamide has a molecular weight of 403.48 g/mol, XLogP of 4.89, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzylpyrrol-2-yl)methyl]-3-(4-nitrophenyl)-N-propan-2-ylprop-2-enamide is sourced from PubChem (CID 4690184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).