(2E,4E)-5-amino-4-[(3Z,4E)-4-(aminomethylidene)-5-(piperidin-4-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]-2-ethenylpenta-2,4-dienenitrile

C22H27N5 — CID 89085519

IUPAC(2E,4E)-5-amino-4-[(3Z,4E)-4-(aminomethylidene)-5-(piperidin-4-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]-2-ethenylpenta-2,4-dienenitrile
SMILESC=C/C=c1/cc(C(/C=C(/C#N)C=C)=C/N)cc(NC2CCNCC2)/c1=C/N
InChIInChI=1S/C22H27N5/c1-3-5-17-11-18(19(14-24)10-16(4-2)13-23)12-22(21(17)15-25)27-20-6-8-26-9-7-20/h3-5,10-12,14-15,20,26-27H,1-2,6-9,24-25H2/b16-10+,17-5-,19-14+,21-15+
InChIKeyJKTUFVMMCLOTQU-IKBNAWORSA-N
MW361.49 g/mol
LogP1.45
Rot. Bonds6

About (2E,4E)-5-amino-4-[(3Z,4E)-4-(aminomethylidene)-5-(piperidin-4-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]-2-ethenylpenta-2,4-dienenitrile

(2E,4E)-5-amino-4-[(3Z,4E)-4-(aminomethylidene)-5-(piperidin-4-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]-2-ethenylpenta-2,4-dienenitrile (PubChem CID 89085519) has the molecular formula C22H27N5 and a molecular weight of 361.49 g/mol. Its IUPAC name is (2E,4E)-5-amino-4-[(3Z,4E)-4-(aminomethylidene)-5-(piperidin-4-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]-2-ethenylpenta-2,4-dienenitrile.

Molecular Properties

Compound Name(2E,4E)-5-amino-4-[(3Z,4E)-4-(aminomethylidene)-5-(piperidin-4-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]-2-ethenylpenta-2,4-dienenitrile
PubChem CID89085519
Molecular FormulaC22H27N5
Molecular Weight361.49 g/mol
Exact Mass361.23
IUPAC Name(2E,4E)-5-amino-4-[(3Z,4E)-4-(aminomethylidene)-5-(piperidin-4-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]-2-ethenylpenta-2,4-dienenitrile
SMILESC=C/C=c1/cc(C(/C=C(/C#N)C=C)=C/N)cc(NC2CCNCC2)/c1=C/N
InChIInChI=1S/C22H27N5/c1-3-5-17-11-18(19(14-24)10-16(4-2)13-23)12-22(21(17)15-25)27-20-6-8-26-9-7-20/h3-5,10-12,14-15,20,26-27H,1-2,6-9,24-25H2/b16-10+,17-5-,19-14+,21-15+
InChIKeyJKTUFVMMCLOTQU-IKBNAWORSA-N
XLogP1.45
TPSA99.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 51.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-amino-4-[(3Z,4E)-4-(aminomethylidene)-5-(piperidin-4-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]-2-ethenylpenta-2,4-dienenitrile?
The IUPAC name of (2E,4E)-5-amino-4-[(3Z,4E)-4-(aminomethylidene)-5-(piperidin-4-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]-2-ethenylpenta-2,4-dienenitrile (CID 89085519) is (2E,4E)-5-amino-4-[(3Z,4E)-4-(aminomethylidene)-5-(piperidin-4-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]-2-ethenylpenta-2,4-dienenitrile.
What is the SMILES notation for (2E,4E)-5-amino-4-[(3Z,4E)-4-(aminomethylidene)-5-(piperidin-4-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]-2-ethenylpenta-2,4-dienenitrile?
The canonical SMILES for (2E,4E)-5-amino-4-[(3Z,4E)-4-(aminomethylidene)-5-(piperidin-4-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]-2-ethenylpenta-2,4-dienenitrile is C=C/C=c1/cc(C(/C=C(/C#N)C=C)=C/N)cc(NC2CCNCC2)/c1=C/N.
What is the InChIKey of (2E,4E)-5-amino-4-[(3Z,4E)-4-(aminomethylidene)-5-(piperidin-4-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]-2-ethenylpenta-2,4-dienenitrile?
The InChIKey is JKTUFVMMCLOTQU-IKBNAWORSA-N. The full InChI is InChI=1S/C22H27N5/c1-3-5-17-11-18(19(14-24)10-16(4-2)13-23)12-22(21(17)15-25)27-20-6-8-26-9-7-20/h3-5,10-12,14-15,20,26-27H,1-2,6-9,24-25H2/b16-10+,17-5-,19-14+,21-15+.
What are the key properties of (2E,4E)-5-amino-4-[(3Z,4E)-4-(aminomethylidene)-5-(piperidin-4-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]-2-ethenylpenta-2,4-dienenitrile?
(2E,4E)-5-amino-4-[(3Z,4E)-4-(aminomethylidene)-5-(piperidin-4-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]-2-ethenylpenta-2,4-dienenitrile has a molecular weight of 361.49 g/mol, XLogP of 1.45, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-amino-4-[(3Z,4E)-4-(aminomethylidene)-5-(piperidin-4-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]-2-ethenylpenta-2,4-dienenitrile is sourced from PubChem (CID 89085519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).