3-[(3Z,4E)-4-(aminomethylidene)-5-(piperidin-4-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]-3,4-dihydropyridine-6-carbonitrile

C21H25N5 — CID 89085327

IUPAC3-[(3Z,4E)-4-(aminomethylidene)-5-(piperidin-4-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]-3,4-dihydropyridine-6-carbonitrile
SMILESC=C/C=c1/cc(C2C=NC(C#N)=CC2)cc(NC2CCNCC2)/c1=C/N
InChIInChI=1S/C21H25N5/c1-2-3-15-10-17(16-4-5-19(12-22)25-14-16)11-21(20(15)13-23)26-18-6-8-24-9-7-18/h2-3,5,10-11,13-14,16,18,24,26H,1,4,6-9,23H2/b15-3-,20-13+
InChIKeyKRACYAFWOTUTRU-UVHFRLPKSA-N
MW347.47 g/mol
LogP1.48
Rot. Bonds4

About 3-[(3Z,4E)-4-(aminomethylidene)-5-(piperidin-4-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]-3,4-dihydropyridine-6-carbonitrile

3-[(3Z,4E)-4-(aminomethylidene)-5-(piperidin-4-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]-3,4-dihydropyridine-6-carbonitrile (PubChem CID 89085327) has the molecular formula C21H25N5 and a molecular weight of 347.47 g/mol. Its IUPAC name is 3-[(3Z,4E)-4-(aminomethylidene)-5-(piperidin-4-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]-3,4-dihydropyridine-6-carbonitrile.

Molecular Properties

Compound Name3-[(3Z,4E)-4-(aminomethylidene)-5-(piperidin-4-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]-3,4-dihydropyridine-6-carbonitrile
PubChem CID89085327
Molecular FormulaC21H25N5
Molecular Weight347.47 g/mol
Exact Mass347.21
IUPAC Name3-[(3Z,4E)-4-(aminomethylidene)-5-(piperidin-4-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]-3,4-dihydropyridine-6-carbonitrile
SMILESC=C/C=c1/cc(C2C=NC(C#N)=CC2)cc(NC2CCNCC2)/c1=C/N
InChIInChI=1S/C21H25N5/c1-2-3-15-10-17(16-4-5-19(12-22)25-14-16)11-21(20(15)13-23)26-18-6-8-24-9-7-18/h2-3,5,10-11,13-14,16,18,24,26H,1,4,6-9,23H2/b15-3-,20-13+
InChIKeyKRACYAFWOTUTRU-UVHFRLPKSA-N
XLogP1.48
TPSA86.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.47
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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]-3,4-dihydropyridine-6-carbonitrile?
The IUPAC name of 3-[(3Z,4E)-4-(aminomethylidene)-5-(piperidin-4-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]-3,4-dihydropyridine-6-carbonitrile (CID 89085327) is 3-[(3Z,4E)-4-(aminomethylidene)-5-(piperidin-4-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]-3,4-dihydropyridine-6-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]-3,4-dihydropyridine-6-carbonitrile?
The canonical SMILES for 3-[(3Z,4E)-4-(aminomethylidene)-5-(piperidin-4-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]-3,4-dihydropyridine-6-carbonitrile is C=C/C=c1/cc(C2C=NC(C#N)=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]-3,4-dihydropyridine-6-carbonitrile?
The InChIKey is KRACYAFWOTUTRU-UVHFRLPKSA-N. The full InChI is InChI=1S/C21H25N5/c1-2-3-15-10-17(16-4-5-19(12-22)25-14-16)11-21(20(15)13-23)26-18-6-8-24-9-7-18/h2-3,5,10-11,13-14,16,18,24,26H,1,4,6-9,23H2/b15-3-,20-13+.
What are the key properties of 3-[(3Z,4E)-4-(aminomethylidene)-5-(piperidin-4-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]-3,4-dihydropyridine-6-carbonitrile?
3-[(3Z,4E)-4-(aminomethylidene)-5-(piperidin-4-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]-3,4-dihydropyridine-6-carbonitrile has a molecular weight of 347.47 g/mol, XLogP of 1.48, 4 rotatable bonds, 3 hydrogen bond donors, and 5 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]-3,4-dihydropyridine-6-carbonitrile is sourced from PubChem (CID 89085327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).