N-[(5Z,6E)-6-(aminomethylidene)-3-(2,6-dimethyl-3,4-dihydropyridin-4-yl)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]azetidin-3-amine

C20H26N4 — CID 89085415

IUPACN-[(5Z,6E)-6-(aminomethylidene)-3-(2,6-dimethyl-3,4-dihydropyridin-4-yl)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]azetidin-3-amine
SMILESC=C/C=c1/cc(C2C=C(C)N=C(C)C2)cc(NC2CNC2)/c1=C/N
InChIInChI=1S/C20H26N4/c1-4-5-15-8-17(16-6-13(2)23-14(3)7-16)9-20(19(15)10-21)24-18-11-22-12-18/h4-6,8-10,16,18,22,24H,1,7,11-12,21H2,2-3H3/b15-5-,19-10+
InChIKeyPHYDRSROEKCHRN-NVAZPRRRSA-N
MW322.46 g/mol
LogP1.59
Rot. Bonds4

About N-[(5Z,6E)-6-(aminomethylidene)-3-(2,6-dimethyl-3,4-dihydropyridin-4-yl)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]azetidin-3-amine

N-[(5Z,6E)-6-(aminomethylidene)-3-(2,6-dimethyl-3,4-dihydropyridin-4-yl)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]azetidin-3-amine (PubChem CID 89085415) has the molecular formula C20H26N4 and a molecular weight of 322.46 g/mol. Its IUPAC name is N-[(5Z,6E)-6-(aminomethylidene)-3-(2,6-dimethyl-3,4-dihydropyridin-4-yl)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]azetidin-3-amine.

Molecular Properties

Compound NameN-[(5Z,6E)-6-(aminomethylidene)-3-(2,6-dimethyl-3,4-dihydropyridin-4-yl)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]azetidin-3-amine
PubChem CID89085415
Molecular FormulaC20H26N4
Molecular Weight322.46 g/mol
Exact Mass322.22
IUPAC NameN-[(5Z,6E)-6-(aminomethylidene)-3-(2,6-dimethyl-3,4-dihydropyridin-4-yl)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]azetidin-3-amine
SMILESC=C/C=c1/cc(C2C=C(C)N=C(C)C2)cc(NC2CNC2)/c1=C/N
InChIInChI=1S/C20H26N4/c1-4-5-15-8-17(16-6-13(2)23-14(3)7-16)9-20(19(15)10-21)24-18-11-22-12-18/h4-6,8-10,16,18,22,24H,1,7,11-12,21H2,2-3H3/b15-5-,19-10+
InChIKeyPHYDRSROEKCHRN-NVAZPRRRSA-N
XLogP1.59
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.46
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[(5Z,6E)-6-(aminomethylidene)-3-(2,6-dimethyl-3,4-dihydropyridin-4-yl)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]azetidin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(5Z,6E)-6-(aminomethylidene)-3-(2,6-dimethyl-3,4-dihydropyridin-4-yl)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]azetidin-3-amine?
The IUPAC name of N-[(5Z,6E)-6-(aminomethylidene)-3-(2,6-dimethyl-3,4-dihydropyridin-4-yl)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]azetidin-3-amine (CID 89085415) is N-[(5Z,6E)-6-(aminomethylidene)-3-(2,6-dimethyl-3,4-dihydropyridin-4-yl)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]azetidin-3-amine.
What is the SMILES notation for N-[(5Z,6E)-6-(aminomethylidene)-3-(2,6-dimethyl-3,4-dihydropyridin-4-yl)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]azetidin-3-amine?
The canonical SMILES for N-[(5Z,6E)-6-(aminomethylidene)-3-(2,6-dimethyl-3,4-dihydropyridin-4-yl)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]azetidin-3-amine is C=C/C=c1/cc(C2C=C(C)N=C(C)C2)cc(NC2CNC2)/c1=C/N.
What is the InChIKey of N-[(5Z,6E)-6-(aminomethylidene)-3-(2,6-dimethyl-3,4-dihydropyridin-4-yl)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]azetidin-3-amine?
The InChIKey is PHYDRSROEKCHRN-NVAZPRRRSA-N. The full InChI is InChI=1S/C20H26N4/c1-4-5-15-8-17(16-6-13(2)23-14(3)7-16)9-20(19(15)10-21)24-18-11-22-12-18/h4-6,8-10,16,18,22,24H,1,7,11-12,21H2,2-3H3/b15-5-,19-10+.
What are the key properties of N-[(5Z,6E)-6-(aminomethylidene)-3-(2,6-dimethyl-3,4-dihydropyridin-4-yl)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]azetidin-3-amine?
N-[(5Z,6E)-6-(aminomethylidene)-3-(2,6-dimethyl-3,4-dihydropyridin-4-yl)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]azetidin-3-amine has a molecular weight of 322.46 g/mol, XLogP of 1.59, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5Z,6E)-6-(aminomethylidene)-3-(2,6-dimethyl-3,4-dihydropyridin-4-yl)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]azetidin-3-amine is sourced from PubChem (CID 89085415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).