3-[(3Z,4E)-4-(aminomethylidene)-5-(piperidin-4-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]cyclohexa-1,5-diene-1-carbonitrile

C22H26N4 — CID 89085516

IUPAC3-[(3Z,4E)-4-(aminomethylidene)-5-(piperidin-4-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]cyclohexa-1,5-diene-1-carbonitrile
SMILESC=C/C=c1/cc(C2C=C(C#N)C=CC2)cc(NC2CCNCC2)/c1=C/N
InChIInChI=1S/C22H26N4/c1-2-4-18-12-19(17-6-3-5-16(11-17)14-23)13-22(21(18)15-24)26-20-7-9-25-10-8-20/h2-5,11-13,15,17,20,25-26H,1,6-10,24H2/b18-4-,21-15+
InChIKeySWDOSLQYPVOMLC-FDVONIMPSA-N
MW346.48 g/mol
LogP2.01
Rot. Bonds4

About 3-[(3Z,4E)-4-(aminomethylidene)-5-(piperidin-4-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]cyclohexa-1,5-diene-1-carbonitrile

3-[(3Z,4E)-4-(aminomethylidene)-5-(piperidin-4-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]cyclohexa-1,5-diene-1-carbonitrile (PubChem CID 89085516) has the molecular formula C22H26N4 and a molecular weight of 346.48 g/mol. Its IUPAC name is 3-[(3Z,4E)-4-(aminomethylidene)-5-(piperidin-4-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]cyclohexa-1,5-diene-1-carbonitrile.

Molecular Properties

Compound Name3-[(3Z,4E)-4-(aminomethylidene)-5-(piperidin-4-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]cyclohexa-1,5-diene-1-carbonitrile
PubChem CID89085516
Molecular FormulaC22H26N4
Molecular Weight346.48 g/mol
Exact Mass346.22
IUPAC Name3-[(3Z,4E)-4-(aminomethylidene)-5-(piperidin-4-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]cyclohexa-1,5-diene-1-carbonitrile
SMILESC=C/C=c1/cc(C2C=C(C#N)C=CC2)cc(NC2CCNCC2)/c1=C/N
InChIInChI=1S/C22H26N4/c1-2-4-18-12-19(17-6-3-5-16(11-17)14-23)13-22(21(18)15-24)26-20-7-9-25-10-8-20/h2-5,11-13,15,17,20,25-26H,1,6-10,24H2/b18-4-,21-15+
InChIKeySWDOSLQYPVOMLC-FDVONIMPSA-N
XLogP2.01
TPSA73.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3Z,4E)-4-(aminomethylidene)-5-(piperidin-4-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]cyclohexa-1,5-diene-1-carbonitrile?
The IUPAC name of 3-[(3Z,4E)-4-(aminomethylidene)-5-(piperidin-4-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]cyclohexa-1,5-diene-1-carbonitrile (CID 89085516) is 3-[(3Z,4E)-4-(aminomethylidene)-5-(piperidin-4-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]cyclohexa-1,5-diene-1-carbonitrile.
What is the SMILES notation for 3-[(3Z,4E)-4-(aminomethylidene)-5-(piperidin-4-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]cyclohexa-1,5-diene-1-carbonitrile?
The canonical SMILES for 3-[(3Z,4E)-4-(aminomethylidene)-5-(piperidin-4-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]cyclohexa-1,5-diene-1-carbonitrile is C=C/C=c1/cc(C2C=C(C#N)C=CC2)cc(NC2CCNCC2)/c1=C/N.
What is the InChIKey of 3-[(3Z,4E)-4-(aminomethylidene)-5-(piperidin-4-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]cyclohexa-1,5-diene-1-carbonitrile?
The InChIKey is SWDOSLQYPVOMLC-FDVONIMPSA-N. The full InChI is InChI=1S/C22H26N4/c1-2-4-18-12-19(17-6-3-5-16(11-17)14-23)13-22(21(18)15-24)26-20-7-9-25-10-8-20/h2-5,11-13,15,17,20,25-26H,1,6-10,24H2/b18-4-,21-15+.
What are the key properties of 3-[(3Z,4E)-4-(aminomethylidene)-5-(piperidin-4-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]cyclohexa-1,5-diene-1-carbonitrile?
3-[(3Z,4E)-4-(aminomethylidene)-5-(piperidin-4-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]cyclohexa-1,5-diene-1-carbonitrile has a molecular weight of 346.48 g/mol, XLogP of 2.01, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3Z,4E)-4-(aminomethylidene)-5-(piperidin-4-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]cyclohexa-1,5-diene-1-carbonitrile is sourced from PubChem (CID 89085516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).