N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-4-nitro-N-prop-2-enylbenzamide

C23H23N3O3 — CID 42763850

IUPACN-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-4-nitro-N-prop-2-enylbenzamide
SMILESC=CCN(Cc1cccn1Cc1ccccc1C)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H23N3O3/c1-3-14-25(23(27)19-10-12-21(13-11-19)26(28)29)17-22-9-6-15-24(22)16-20-8-5-4-7-18(20)2/h3-13,15H,1,14,16-17H2,2H3
InChIKeyDLTBXZPJABZPBP-UHFFFAOYSA-N
MW389.46 g/mol
LogP4.58
Rot. Bonds8

About N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-4-nitro-N-prop-2-enylbenzamide

N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-4-nitro-N-prop-2-enylbenzamide (PubChem CID 42763850) has the molecular formula C23H23N3O3 and a molecular weight of 389.46 g/mol. Its IUPAC name is N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-4-nitro-N-prop-2-enylbenzamide.

Molecular Properties

Compound NameN-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-4-nitro-N-prop-2-enylbenzamide
PubChem CID42763850
Molecular FormulaC23H23N3O3
Molecular Weight389.46 g/mol
Exact Mass389.17
IUPAC NameN-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-4-nitro-N-prop-2-enylbenzamide
SMILESC=CCN(Cc1cccn1Cc1ccccc1C)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H23N3O3/c1-3-14-25(23(27)19-10-12-21(13-11-19)26(28)29)17-22-9-6-15-24(22)16-20-8-5-4-7-18(20)2/h3-13,15H,1,14,16-17H2,2H3
InChIKeyDLTBXZPJABZPBP-UHFFFAOYSA-N
XLogP4.58
TPSA68.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

4-chloro-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylbenzamide
CID 42763848
N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-4-nitro-N-prop-2-enylbenzamide
CID 42663050
2-methyl-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylbenzamide
CID 42763860
N-[(1-methylpyrrol-2-yl)methyl]-4-nitro-N-prop-2-enylbenzamide
CID 42759910
2-methoxy-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylbenzamide
CID 42763898
N-cyclopropyl-4-methyl-N-[2-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylamino]-2-oxoethyl]benzamide
CID 3283390
3-methyl-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylbutanamide
CID 42763891
2-chloro-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-phenyl-N-prop-2-enylacetamide
CID 42763882
N-cyclopropyl-4-fluoro-N-[2-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylamino]-2-oxoethyl]benzamide
CID 4209279
N-benzyl-N-[(1-benzylpyrrol-2-yl)methyl]-4-nitrobenzamide
CID 42763101
3-butyl-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea
CID 4034927
N-benzyl-4-fluoro-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 5041537

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-4-nitro-N-prop-2-enylbenzamide?
The IUPAC name of N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-4-nitro-N-prop-2-enylbenzamide (CID 42763850) is N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-4-nitro-N-prop-2-enylbenzamide.
What is the SMILES notation for N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-4-nitro-N-prop-2-enylbenzamide?
The canonical SMILES for N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-4-nitro-N-prop-2-enylbenzamide is C=CCN(Cc1cccn1Cc1ccccc1C)C(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-4-nitro-N-prop-2-enylbenzamide?
The InChIKey is DLTBXZPJABZPBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3/c1-3-14-25(23(27)19-10-12-21(13-11-19)26(28)29)17-22-9-6-15-24(22)16-20-8-5-4-7-18(20)2/h3-13,15H,1,14,16-17H2,2H3.
What are the key properties of N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-4-nitro-N-prop-2-enylbenzamide?
N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-4-nitro-N-prop-2-enylbenzamide has a molecular weight of 389.46 g/mol, XLogP of 4.58, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-4-nitro-N-prop-2-enylbenzamide is sourced from PubChem (CID 42763850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).