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

C21H27ClN4 — CID 89085396

IUPACN-[(5Z,6E)-3-[(1E,3Z)-1-amino-5-chlorohexa-1,3,5-trien-2-yl]-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine
SMILESC=C/C=c1/cc(C(/C=C\C(=C)Cl)=C/N)cc(NC2CCNCC2)/c1=C/N
InChIInChI=1S/C21H27ClN4/c1-3-4-16-11-18(17(13-23)6-5-15(2)22)12-21(20(16)14-24)26-19-7-9-25-10-8-19/h3-6,11-14,19,25-26H,1-2,7-10,23-24H2/b6-5-,16-4-,17-13+,20-14+
InChIKeyXRAFXSPBSRQNOI-SFTLEVILSA-N
MW370.93 g/mol
LogP2.12
Rot. Bonds6

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

N-[(5Z,6E)-3-[(1E,3Z)-1-amino-5-chlorohexa-1,3,5-trien-2-yl]-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine (PubChem CID 89085396) has the molecular formula C21H27ClN4 and a molecular weight of 370.93 g/mol. Its IUPAC name is N-[(5Z,6E)-3-[(1E,3Z)-1-amino-5-chlorohexa-1,3,5-trien-2-yl]-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine.

Molecular Properties

Compound NameN-[(5Z,6E)-3-[(1E,3Z)-1-amino-5-chlorohexa-1,3,5-trien-2-yl]-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine
PubChem CID89085396
Molecular FormulaC21H27ClN4
Molecular Weight370.93 g/mol
Exact Mass370.19
IUPAC NameN-[(5Z,6E)-3-[(1E,3Z)-1-amino-5-chlorohexa-1,3,5-trien-2-yl]-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine
SMILESC=C/C=c1/cc(C(/C=C\C(=C)Cl)=C/N)cc(NC2CCNCC2)/c1=C/N
InChIInChI=1S/C21H27ClN4/c1-3-4-16-11-18(17(13-23)6-5-15(2)22)12-21(20(16)14-24)26-19-7-9-25-10-8-19/h3-6,11-14,19,25-26H,1-2,7-10,23-24H2/b6-5-,16-4-,17-13+,20-14+
InChIKeyXRAFXSPBSRQNOI-SFTLEVILSA-N
XLogP2.12
TPSA76.10 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.93
LogP ≤ 52.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

6-(5-fluoro-1,2-dihydropyridin-3-yl)-N-piperidin-4-yl-2,3-dihydroisoquinolin-8-amine
CID 70903857
6-(3-fluoro-1,2-dihydropyridin-4-yl)-N-piperidin-4-yl-2,3-dihydroisoquinolin-8-amine
CID 70903865
6-[6-(fluoromethyl)-1,2-dihydropyridin-3-yl]-N-piperidin-4-yl-2,3-dihydroisoquinolin-8-amine
CID 70903868
6-(4-fluoro-1,2-dihydropyridin-3-yl)-N-piperidin-4-yl-2,3-dihydroisoquinolin-8-amine
CID 70903871
6-(2-fluoro-5-methyl-1,2-dihydropyridin-3-yl)-N-piperidin-4-yl-2,3-dihydroisoquinolin-8-amine
CID 70903928
N-[(5Z,6E)-6-(aminomethylidene)-3-(2,6-difluoro-1,2-dihydropyridin-4-yl)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine
CID 88905205
N-[(5Z,6E)-3-(4-amino-3-fluorocyclohexa-2,4-dien-1-yl)-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine
CID 89085321
N-[(5Z,6E)-3-[(1E,3E)-1-amino-4-fluorohexa-1,3,5-trien-2-yl]-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine
CID 89085334
N-[(5Z,6E)-6-(aminomethylidene)-3-(4-fluoro-3-methyl-1,2-dihydropyridin-5-yl)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine
CID 89085336
N-[(5Z,6E)-6-(aminomethylidene)-3-[6-(fluoromethyl)-1,2,3,4-tetrahydropyridin-3-yl]-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine
CID 89085337
N-[(5Z,6E)-6-(aminomethylidene)-3-[6-(fluoromethyl)-1,2-dihydropyridin-4-yl]-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine
CID 89085340
N-[(5Z,6E)-3-[(3E,5Z)-6-amino-7,7-difluorohepta-3,5-dien-3-yl]-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine
CID 89085346

Frequently Asked Questions

What is the IUPAC name of N-[(5Z,6E)-3-[(1E,3Z)-1-amino-5-chlorohexa-1,3,5-trien-2-yl]-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine?
The IUPAC name of N-[(5Z,6E)-3-[(1E,3Z)-1-amino-5-chlorohexa-1,3,5-trien-2-yl]-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine (CID 89085396) is N-[(5Z,6E)-3-[(1E,3Z)-1-amino-5-chlorohexa-1,3,5-trien-2-yl]-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine.
What is the SMILES notation for N-[(5Z,6E)-3-[(1E,3Z)-1-amino-5-chlorohexa-1,3,5-trien-2-yl]-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine?
The canonical SMILES for N-[(5Z,6E)-3-[(1E,3Z)-1-amino-5-chlorohexa-1,3,5-trien-2-yl]-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine is C=C/C=c1/cc(C(/C=C\C(=C)Cl)=C/N)cc(NC2CCNCC2)/c1=C/N.
What is the InChIKey of N-[(5Z,6E)-3-[(1E,3Z)-1-amino-5-chlorohexa-1,3,5-trien-2-yl]-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine?
The InChIKey is XRAFXSPBSRQNOI-SFTLEVILSA-N. The full InChI is InChI=1S/C21H27ClN4/c1-3-4-16-11-18(17(13-23)6-5-15(2)22)12-21(20(16)14-24)26-19-7-9-25-10-8-19/h3-6,11-14,19,25-26H,1-2,7-10,23-24H2/b6-5-,16-4-,17-13+,20-14+.
What are the key properties of N-[(5Z,6E)-3-[(1E,3Z)-1-amino-5-chlorohexa-1,3,5-trien-2-yl]-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine?
N-[(5Z,6E)-3-[(1E,3Z)-1-amino-5-chlorohexa-1,3,5-trien-2-yl]-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine has a molecular weight of 370.93 g/mol, XLogP of 2.12, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5Z,6E)-3-[(1E,3Z)-1-amino-5-chlorohexa-1,3,5-trien-2-yl]-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine is sourced from PubChem (CID 89085396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).