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

C21H28N4 — CID 89085394

IUPACN-[(5Z,6E)-6-(aminomethylidene)-3-(6-methyl-3,4-dihydropyridin-3-yl)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine
SMILESC=C/C=c1/cc(C2C=NC(C)=CC2)cc(NC2CCNCC2)/c1=C/N
InChIInChI=1S/C21H28N4/c1-3-4-16-11-18(17-6-5-15(2)24-14-17)12-21(20(16)13-22)25-19-7-9-23-10-8-19/h3-5,11-14,17,19,23,25H,1,6-10,22H2,2H3/b16-4-,20-13+
InChIKeySDQKZVYLVDETEB-INSAUZSOSA-N
MW336.48 g/mol
LogP1.98
Rot. Bonds4

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

N-[(5Z,6E)-6-(aminomethylidene)-3-(6-methyl-3,4-dihydropyridin-3-yl)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine (PubChem CID 89085394) has the molecular formula C21H28N4 and a molecular weight of 336.48 g/mol. Its IUPAC name is N-[(5Z,6E)-6-(aminomethylidene)-3-(6-methyl-3,4-dihydropyridin-3-yl)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine.

Molecular Properties

Compound NameN-[(5Z,6E)-6-(aminomethylidene)-3-(6-methyl-3,4-dihydropyridin-3-yl)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine
PubChem CID89085394
Molecular FormulaC21H28N4
Molecular Weight336.48 g/mol
Exact Mass336.23
IUPAC NameN-[(5Z,6E)-6-(aminomethylidene)-3-(6-methyl-3,4-dihydropyridin-3-yl)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine
SMILESC=C/C=c1/cc(C2C=NC(C)=CC2)cc(NC2CCNCC2)/c1=C/N
InChIInChI=1S/C21H28N4/c1-3-4-16-11-18(17-6-5-15(2)24-14-17)12-21(20(16)13-22)25-19-7-9-23-10-8-19/h3-5,11-14,17,19,23,25H,1,6-10,22H2,2H3/b16-4-,20-13+
InChIKeySDQKZVYLVDETEB-INSAUZSOSA-N
XLogP1.98
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of N-[(5Z,6E)-6-(aminomethylidene)-3-(6-methyl-3,4-dihydropyridin-3-yl)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine?
The IUPAC name of N-[(5Z,6E)-6-(aminomethylidene)-3-(6-methyl-3,4-dihydropyridin-3-yl)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine (CID 89085394) is N-[(5Z,6E)-6-(aminomethylidene)-3-(6-methyl-3,4-dihydropyridin-3-yl)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine.
What is the SMILES notation for N-[(5Z,6E)-6-(aminomethylidene)-3-(6-methyl-3,4-dihydropyridin-3-yl)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine?
The canonical SMILES for N-[(5Z,6E)-6-(aminomethylidene)-3-(6-methyl-3,4-dihydropyridin-3-yl)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine is C=C/C=c1/cc(C2C=NC(C)=CC2)cc(NC2CCNCC2)/c1=C/N.
What is the InChIKey of N-[(5Z,6E)-6-(aminomethylidene)-3-(6-methyl-3,4-dihydropyridin-3-yl)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine?
The InChIKey is SDQKZVYLVDETEB-INSAUZSOSA-N. The full InChI is InChI=1S/C21H28N4/c1-3-4-16-11-18(17-6-5-15(2)24-14-17)12-21(20(16)13-22)25-19-7-9-23-10-8-19/h3-5,11-14,17,19,23,25H,1,6-10,22H2,2H3/b16-4-,20-13+.
What are the key properties of N-[(5Z,6E)-6-(aminomethylidene)-3-(6-methyl-3,4-dihydropyridin-3-yl)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine?
N-[(5Z,6E)-6-(aminomethylidene)-3-(6-methyl-3,4-dihydropyridin-3-yl)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine has a molecular weight of 336.48 g/mol, XLogP of 1.98, 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-(6-methyl-3,4-dihydropyridin-3-yl)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine is sourced from PubChem (CID 89085394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).