N-[4-(3,4-dimethoxyphenyl)-3-(N-hydrazinylidenecarbamimidoyl)phenyl]-1-[(3E)-5-fluoro-2-methylhexa-1,3,5-trien-3-yl]cyclopropane-1-carboxamide

C26H28FN5O3 — CID 142382265

IUPACN-[4-(3,4-dimethoxyphenyl)-3-(N-hydrazinylidenecarbamimidoyl)phenyl]-1-[(3E)-5-fluoro-2-methylhexa-1,3,5-trien-3-yl]cyclopropane-1-carboxamide
SMILES[H]/N=C(\N=N\N)c1cc(NC(=O)C2(/C(=C/C(=C)F)C(=C)C)CC2)ccc1-c1ccc(OC)c(OC)c1
InChIInChI=1S/C26H28FN5O3/c1-15(2)21(12-16(3)27)26(10-11-26)25(33)30-18-7-8-19(20(14-18)24(28)31-32-29)17-6-9-22(34-4)23(13-17)35-5/h6-9,12-14H,1,3,10-11H2,2,4-5H3,(H,30,33)(H3,28,29,31)/b21-12+
InChIKeyYOXWAIVOVIQTNM-CIAFOILYSA-N
MW477.54 g/mol
LogP5.73
Rot. Bonds9

About N-[4-(3,4-dimethoxyphenyl)-3-(N-hydrazinylidenecarbamimidoyl)phenyl]-1-[(3E)-5-fluoro-2-methylhexa-1,3,5-trien-3-yl]cyclopropane-1-carboxamide

N-[4-(3,4-dimethoxyphenyl)-3-(N-hydrazinylidenecarbamimidoyl)phenyl]-1-[(3E)-5-fluoro-2-methylhexa-1,3,5-trien-3-yl]cyclopropane-1-carboxamide (PubChem CID 142382265) has the molecular formula C26H28FN5O3 and a molecular weight of 477.54 g/mol. Its IUPAC name is N-[4-(3,4-dimethoxyphenyl)-3-(N-hydrazinylidenecarbamimidoyl)phenyl]-1-[(3E)-5-fluoro-2-methylhexa-1,3,5-trien-3-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[4-(3,4-dimethoxyphenyl)-3-(N-hydrazinylidenecarbamimidoyl)phenyl]-1-[(3E)-5-fluoro-2-methylhexa-1,3,5-trien-3-yl]cyclopropane-1-carboxamide
PubChem CID142382265
Molecular FormulaC26H28FN5O3
Molecular Weight477.54 g/mol
Exact Mass477.22
IUPAC NameN-[4-(3,4-dimethoxyphenyl)-3-(N-hydrazinylidenecarbamimidoyl)phenyl]-1-[(3E)-5-fluoro-2-methylhexa-1,3,5-trien-3-yl]cyclopropane-1-carboxamide
SMILES[H]/N=C(\N=N\N)c1cc(NC(=O)C2(/C(=C/C(=C)F)C(=C)C)CC2)ccc1-c1ccc(OC)c(OC)c1
InChIInChI=1S/C26H28FN5O3/c1-15(2)21(12-16(3)27)26(10-11-26)25(33)30-18-7-8-19(20(14-18)24(28)31-32-29)17-6-9-22(34-4)23(13-17)35-5/h6-9,12-14H,1,3,10-11H2,2,4-5H3,(H,30,33)(H3,28,29,31)/b21-12+
InChIKeyYOXWAIVOVIQTNM-CIAFOILYSA-N
XLogP5.73
TPSA122.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.54
LogP ≤ 55.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[(3,4-dimethoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 55034788
N-[3-[(Z)-C-aminocarbonohydrazonoyl]-4-(3,4-dimethoxyphenyl)phenyl]-1-(2-chloro-4-fluorophenyl)cyclopropane-1-carboxamide
CID 142382198
1-acetyl-N-(3-fluoro-4-methoxyphenyl)cyclopropane-1-carboxamide
CID 123914370
1-N-benzyl-1-N'-(3,4-dimethoxyphenyl)cyclopropane-1,1-dicarboxamide
CID 108974842
1-carbamothioyl-N-(3,4-dimethoxyphenyl)cyclobutane-1-carboxamide
CID 80591866
N-(4-bromo-3-methoxyphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
CID 82860120
1-N-[(3,4-dimethoxyphenyl)methyl]-1-N'-(3-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 108978469
1-[(4-bromo-3-methoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 82860618
N-(3,4-dimethoxyphenyl)-1-(4-methylpiperazine-1-carbonyl)cyclopropane-1-carboxamide
CID 108974020
1-N'-(3,4-dimethoxyphenyl)-1-N-(2-phenylethyl)cyclopropane-1,1-dicarboxamide
CID 108977169
4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-3-methoxyphenyl]-3,5-difluorobenzamide
CID 165118610
1-amino-N-(3,4-dimethoxyphenyl)cyclohexane-1-carboxamide;hydrochloride
CID 119263106

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dimethoxyphenyl)-3-(N-hydrazinylidenecarbamimidoyl)phenyl]-1-[(3E)-5-fluoro-2-methylhexa-1,3,5-trien-3-yl]cyclopropane-1-carboxamide?
The IUPAC name of N-[4-(3,4-dimethoxyphenyl)-3-(N-hydrazinylidenecarbamimidoyl)phenyl]-1-[(3E)-5-fluoro-2-methylhexa-1,3,5-trien-3-yl]cyclopropane-1-carboxamide (CID 142382265) is N-[4-(3,4-dimethoxyphenyl)-3-(N-hydrazinylidenecarbamimidoyl)phenyl]-1-[(3E)-5-fluoro-2-methylhexa-1,3,5-trien-3-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for N-[4-(3,4-dimethoxyphenyl)-3-(N-hydrazinylidenecarbamimidoyl)phenyl]-1-[(3E)-5-fluoro-2-methylhexa-1,3,5-trien-3-yl]cyclopropane-1-carboxamide?
The canonical SMILES for N-[4-(3,4-dimethoxyphenyl)-3-(N-hydrazinylidenecarbamimidoyl)phenyl]-1-[(3E)-5-fluoro-2-methylhexa-1,3,5-trien-3-yl]cyclopropane-1-carboxamide is [H]/N=C(\N=N\N)c1cc(NC(=O)C2(/C(=C/C(=C)F)C(=C)C)CC2)ccc1-c1ccc(OC)c(OC)c1.
What is the InChIKey of N-[4-(3,4-dimethoxyphenyl)-3-(N-hydrazinylidenecarbamimidoyl)phenyl]-1-[(3E)-5-fluoro-2-methylhexa-1,3,5-trien-3-yl]cyclopropane-1-carboxamide?
The InChIKey is YOXWAIVOVIQTNM-CIAFOILYSA-N. The full InChI is InChI=1S/C26H28FN5O3/c1-15(2)21(12-16(3)27)26(10-11-26)25(33)30-18-7-8-19(20(14-18)24(28)31-32-29)17-6-9-22(34-4)23(13-17)35-5/h6-9,12-14H,1,3,10-11H2,2,4-5H3,(H,30,33)(H3,28,29,31)/b21-12+.
What are the key properties of N-[4-(3,4-dimethoxyphenyl)-3-(N-hydrazinylidenecarbamimidoyl)phenyl]-1-[(3E)-5-fluoro-2-methylhexa-1,3,5-trien-3-yl]cyclopropane-1-carboxamide?
N-[4-(3,4-dimethoxyphenyl)-3-(N-hydrazinylidenecarbamimidoyl)phenyl]-1-[(3E)-5-fluoro-2-methylhexa-1,3,5-trien-3-yl]cyclopropane-1-carboxamide has a molecular weight of 477.54 g/mol, XLogP of 5.73, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dimethoxyphenyl)-3-(N-hydrazinylidenecarbamimidoyl)phenyl]-1-[(3E)-5-fluoro-2-methylhexa-1,3,5-trien-3-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 142382265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).