(Z)-3-(4-anilinoanilino)-N-(4-butylphenyl)-2-cyanoprop-2-enamide

C26H26N4O — CID 108828170

IUPAC(Z)-3-(4-anilinoanilino)-N-(4-butylphenyl)-2-cyanoprop-2-enamide
SMILESCCCCc1ccc(NC(=O)/C(C#N)=C\Nc2ccc(Nc3ccccc3)cc2)cc1
InChIInChI=1S/C26H26N4O/c1-2-3-7-20-10-12-25(13-11-20)30-26(31)21(18-27)19-28-22-14-16-24(17-15-22)29-23-8-5-4-6-9-23/h4-6,8-17,19,28-29H,2-3,7H2,1H3,(H,30,31)/b21-19-
InChIKeyYYFHRNDGWMQTTP-VZCXRCSSSA-N
MW410.52 g/mol
LogP6.23
Rot. Bonds9

About (Z)-3-(4-anilinoanilino)-N-(4-butylphenyl)-2-cyanoprop-2-enamide

(Z)-3-(4-anilinoanilino)-N-(4-butylphenyl)-2-cyanoprop-2-enamide (PubChem CID 108828170) has the molecular formula C26H26N4O and a molecular weight of 410.52 g/mol. Its IUPAC name is (Z)-3-(4-anilinoanilino)-N-(4-butylphenyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(4-anilinoanilino)-N-(4-butylphenyl)-2-cyanoprop-2-enamide
PubChem CID108828170
Molecular FormulaC26H26N4O
Molecular Weight410.52 g/mol
Exact Mass410.21
IUPAC Name(Z)-3-(4-anilinoanilino)-N-(4-butylphenyl)-2-cyanoprop-2-enamide
SMILESCCCCc1ccc(NC(=O)/C(C#N)=C\Nc2ccc(Nc3ccccc3)cc2)cc1
InChIInChI=1S/C26H26N4O/c1-2-3-7-20-10-12-25(13-11-20)30-26(31)21(18-27)19-28-22-14-16-24(17-15-22)29-23-8-5-4-6-9-23/h4-6,8-17,19,28-29H,2-3,7H2,1H3,(H,30,31)/b21-19-
InChIKeyYYFHRNDGWMQTTP-VZCXRCSSSA-N
XLogP6.23
TPSA76.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.52
LogP ≤ 56.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_B(3)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-anilino-N-(4-butylphenyl)-2-cyanoprop-2-enamide
CID 108828138
(Z)-3-(4-butylanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 108858490
[4-[[(Z)-3-(4-butylanilino)-2-cyano-3-oxoprop-1-enyl]amino]phenyl] thiocyanate
CID 108828193
(Z)-N-(4-butylphenyl)-2-cyano-3-(naphthalen-1-ylamino)prop-2-enamide
CID 108828196
4-[[(Z)-3-(4-anilinoanilino)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108823324
(Z)-3-(4-butylanilino)-2-cyano-N-(2-ethyl-6-methylphenyl)prop-2-enamide
CID 108850667
(Z)-N-(4-butylphenyl)-2-cyano-3-(2-ethyl-6-methylanilino)prop-2-enamide
CID 108828074
(Z)-N-(4-butylphenyl)-3-[(2-chlorophenyl)methylamino]-2-cyanoprop-2-enamide
CID 108828034
(Z)-N-(4-butylphenyl)-2-cyano-3-(2,4-dimethylanilino)prop-2-enamide
CID 108828093
(Z)-3-[(5-bromopyrimidin-2-yl)amino]-N-(4-butylphenyl)-2-cyanoprop-2-enamide
CID 108828332
(Z)-3-[butyl(methyl)amino]-N-(4-butylphenyl)-2-cyanoprop-2-enamide
CID 108828201
(Z)-3-(4-butylanilino)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
CID 108822421

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-anilinoanilino)-N-(4-butylphenyl)-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-3-(4-anilinoanilino)-N-(4-butylphenyl)-2-cyanoprop-2-enamide (CID 108828170) is (Z)-3-(4-anilinoanilino)-N-(4-butylphenyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-3-(4-anilinoanilino)-N-(4-butylphenyl)-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-3-(4-anilinoanilino)-N-(4-butylphenyl)-2-cyanoprop-2-enamide is CCCCc1ccc(NC(=O)/C(C#N)=C\Nc2ccc(Nc3ccccc3)cc2)cc1.
What is the InChIKey of (Z)-3-(4-anilinoanilino)-N-(4-butylphenyl)-2-cyanoprop-2-enamide?
The InChIKey is YYFHRNDGWMQTTP-VZCXRCSSSA-N. The full InChI is InChI=1S/C26H26N4O/c1-2-3-7-20-10-12-25(13-11-20)30-26(31)21(18-27)19-28-22-14-16-24(17-15-22)29-23-8-5-4-6-9-23/h4-6,8-17,19,28-29H,2-3,7H2,1H3,(H,30,31)/b21-19-.
What are the key properties of (Z)-3-(4-anilinoanilino)-N-(4-butylphenyl)-2-cyanoprop-2-enamide?
(Z)-3-(4-anilinoanilino)-N-(4-butylphenyl)-2-cyanoprop-2-enamide has a molecular weight of 410.52 g/mol, XLogP of 6.23, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-anilinoanilino)-N-(4-butylphenyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 108828170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).