N-[1-(3,4-dimethoxyphenyl)-3-oxo-3-[(2E)-2-(1H-pyrrol-2-ylmethylidene)hydrazinyl]prop-1-en-2-yl]benzamide

C23H22N4O4 — CID 135822111

IUPACN-[1-(3,4-dimethoxyphenyl)-3-oxo-3-[(2E)-2-(1H-pyrrol-2-ylmethylidene)hydrazinyl]prop-1-en-2-yl]benzamide
SMILESCOc1ccc(C=C(NC(=O)c2ccccc2)C(=O)N/N=C/c2ccc[nH]2)cc1OC
InChIInChI=1S/C23H22N4O4/c1-30-20-11-10-16(14-21(20)31-2)13-19(26-22(28)17-7-4-3-5-8-17)23(29)27-25-15-18-9-6-12-24-18/h3-15,24H,1-2H3,(H,26,28)(H,27,29)/b19-13?,25-15+
InChIKeyWSNOYKSCLGHLDY-JQSIKKBDSA-N
MW418.45 g/mol
LogP2.95
Rot. Bonds8

About N-[1-(3,4-dimethoxyphenyl)-3-oxo-3-[(2E)-2-(1H-pyrrol-2-ylmethylidene)hydrazinyl]prop-1-en-2-yl]benzamide

N-[1-(3,4-dimethoxyphenyl)-3-oxo-3-[(2E)-2-(1H-pyrrol-2-ylmethylidene)hydrazinyl]prop-1-en-2-yl]benzamide (PubChem CID 135822111) has the molecular formula C23H22N4O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is N-[1-(3,4-dimethoxyphenyl)-3-oxo-3-[(2E)-2-(1H-pyrrol-2-ylmethylidene)hydrazinyl]prop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[1-(3,4-dimethoxyphenyl)-3-oxo-3-[(2E)-2-(1H-pyrrol-2-ylmethylidene)hydrazinyl]prop-1-en-2-yl]benzamide
PubChem CID135822111
Molecular FormulaC23H22N4O4
Molecular Weight418.45 g/mol
Exact Mass418.16
IUPAC NameN-[1-(3,4-dimethoxyphenyl)-3-oxo-3-[(2E)-2-(1H-pyrrol-2-ylmethylidene)hydrazinyl]prop-1-en-2-yl]benzamide
SMILESCOc1ccc(C=C(NC(=O)c2ccccc2)C(=O)N/N=C/c2ccc[nH]2)cc1OC
InChIInChI=1S/C23H22N4O4/c1-30-20-11-10-16(14-21(20)31-2)13-19(26-22(28)17-7-4-3-5-8-17)23(29)27-25-15-18-9-6-12-24-18/h3-15,24H,1-2H3,(H,26,28)(H,27,29)/b19-13?,25-15+
InChIKeyWSNOYKSCLGHLDY-JQSIKKBDSA-N
XLogP2.95
TPSA104.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-[2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-1-naphthalen-2-yl-3-oxoprop-1-en-2-yl]benzamide
CID 146048392
N-[3-[2-[(3-chlorophenyl)methylidene]hydrazinyl]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 3093122
N-[(E)-3-[2-[(5-chlorothiophen-2-yl)methylidene]hydrazinyl]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 129440735
N-[(Z)-3-[(2E)-2-[(2,4-dihydroxy-3,6-dimethylphenyl)methylidene]hydrazinyl]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 135852257
N-[1-(3,4-dimethoxyphenyl)-3-(ethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 3841922
N-[3-[2-[(2,5-dimethoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 2856218
N-[1-(3,4-dimethoxyphenyl)-3-(4-iodoanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 2840240
N-[1-(3,4-dimethoxyphenyl)-3-oxo-3-[2-(1-thiophen-2-ylethylidene)hydrazinyl]prop-1-en-2-yl]benzamide
CID 3093225
[4-[(Z)-[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 1,3-benzodioxole-5-carboxylate
CID 6295805
N-[3-(2-benzylidenehydrazinyl)-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 3349526
N-[3-(3-acetylanilino)-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 1118396
N-[(Z)-3-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 135852210

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dimethoxyphenyl)-3-oxo-3-[(2E)-2-(1H-pyrrol-2-ylmethylidene)hydrazinyl]prop-1-en-2-yl]benzamide?
The IUPAC name of N-[1-(3,4-dimethoxyphenyl)-3-oxo-3-[(2E)-2-(1H-pyrrol-2-ylmethylidene)hydrazinyl]prop-1-en-2-yl]benzamide (CID 135822111) is N-[1-(3,4-dimethoxyphenyl)-3-oxo-3-[(2E)-2-(1H-pyrrol-2-ylmethylidene)hydrazinyl]prop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[1-(3,4-dimethoxyphenyl)-3-oxo-3-[(2E)-2-(1H-pyrrol-2-ylmethylidene)hydrazinyl]prop-1-en-2-yl]benzamide?
The canonical SMILES for N-[1-(3,4-dimethoxyphenyl)-3-oxo-3-[(2E)-2-(1H-pyrrol-2-ylmethylidene)hydrazinyl]prop-1-en-2-yl]benzamide is COc1ccc(C=C(NC(=O)c2ccccc2)C(=O)N/N=C/c2ccc[nH]2)cc1OC.
What is the InChIKey of N-[1-(3,4-dimethoxyphenyl)-3-oxo-3-[(2E)-2-(1H-pyrrol-2-ylmethylidene)hydrazinyl]prop-1-en-2-yl]benzamide?
The InChIKey is WSNOYKSCLGHLDY-JQSIKKBDSA-N. The full InChI is InChI=1S/C23H22N4O4/c1-30-20-11-10-16(14-21(20)31-2)13-19(26-22(28)17-7-4-3-5-8-17)23(29)27-25-15-18-9-6-12-24-18/h3-15,24H,1-2H3,(H,26,28)(H,27,29)/b19-13?,25-15+.
What are the key properties of N-[1-(3,4-dimethoxyphenyl)-3-oxo-3-[(2E)-2-(1H-pyrrol-2-ylmethylidene)hydrazinyl]prop-1-en-2-yl]benzamide?
N-[1-(3,4-dimethoxyphenyl)-3-oxo-3-[(2E)-2-(1H-pyrrol-2-ylmethylidene)hydrazinyl]prop-1-en-2-yl]benzamide has a molecular weight of 418.45 g/mol, XLogP of 2.95, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dimethoxyphenyl)-3-oxo-3-[(2E)-2-(1H-pyrrol-2-ylmethylidene)hydrazinyl]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 135822111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).