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

C20H22N4 — CID 89085513

IUPAC3-[(3Z,4E)-4-(aminomethylidene)-5-(azetidin-3-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(NC2CNC2)/c1=C/N
InChIInChI=1S/C20H22N4/c1-2-4-16-8-17(15-6-3-5-14(7-15)10-21)9-20(19(16)11-22)24-18-12-23-13-18/h2-5,7-9,11,15,18,23-24H,1,6,12-13,22H2/b16-4-,19-11+
InChIKeyXETWIQORLRTYJT-OFBOQITRSA-N
MW318.42 g/mol
LogP1.23
Rot. Bonds4

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

3-[(3Z,4E)-4-(aminomethylidene)-5-(azetidin-3-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]cyclohexa-1,5-diene-1-carbonitrile (PubChem CID 89085513) has the molecular formula C20H22N4 and a molecular weight of 318.42 g/mol. Its IUPAC name is 3-[(3Z,4E)-4-(aminomethylidene)-5-(azetidin-3-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-(azetidin-3-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]cyclohexa-1,5-diene-1-carbonitrile
PubChem CID89085513
Molecular FormulaC20H22N4
Molecular Weight318.42 g/mol
Exact Mass318.18
IUPAC Name3-[(3Z,4E)-4-(aminomethylidene)-5-(azetidin-3-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(NC2CNC2)/c1=C/N
InChIInChI=1S/C20H22N4/c1-2-4-16-8-17(15-6-3-5-14(7-15)10-21)9-20(19(16)11-22)24-18-12-23-13-18/h2-5,7-9,11,15,18,23-24H,1,6,12-13,22H2/b16-4-,19-11+
InChIKeyXETWIQORLRTYJT-OFBOQITRSA-N
XLogP1.23
TPSA73.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 51.23
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-(azetidin-3-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-(azetidin-3-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]cyclohexa-1,5-diene-1-carbonitrile (CID 89085513) is 3-[(3Z,4E)-4-(aminomethylidene)-5-(azetidin-3-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-(azetidin-3-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-(azetidin-3-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(NC2CNC2)/c1=C/N.
What is the InChIKey of 3-[(3Z,4E)-4-(aminomethylidene)-5-(azetidin-3-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]cyclohexa-1,5-diene-1-carbonitrile?
The InChIKey is XETWIQORLRTYJT-OFBOQITRSA-N. The full InChI is InChI=1S/C20H22N4/c1-2-4-16-8-17(15-6-3-5-14(7-15)10-21)9-20(19(16)11-22)24-18-12-23-13-18/h2-5,7-9,11,15,18,23-24H,1,6,12-13,22H2/b16-4-,19-11+.
What are the key properties of 3-[(3Z,4E)-4-(aminomethylidene)-5-(azetidin-3-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]cyclohexa-1,5-diene-1-carbonitrile?
3-[(3Z,4E)-4-(aminomethylidene)-5-(azetidin-3-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]cyclohexa-1,5-diene-1-carbonitrile has a molecular weight of 318.42 g/mol, XLogP of 1.23, 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-(azetidin-3-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]cyclohexa-1,5-diene-1-carbonitrile is sourced from PubChem (CID 89085513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).