N-[(2E,4Z)-4-chloro-5-(4-chloro-1-methylpyrazol-5-yl)-2-methylhepta-2,4,6-trienyl]piperidin-3-amine

C17H24Cl2N4 — CID 126517484

IUPACN-[(2E,4Z)-4-chloro-5-(4-chloro-1-methylpyrazol-5-yl)-2-methylhepta-2,4,6-trienyl]piperidin-3-amine
SMILESC=C/C(=C(Cl)\C=C(/C)CNC1CCCNC1)c1c(Cl)cnn1C
InChIInChI=1S/C17H24Cl2N4/c1-4-14(17-16(19)11-22-23(17)3)15(18)8-12(2)9-21-13-6-5-7-20-10-13/h4,8,11,13,20-21H,1,5-7,9-10H2,2-3H3/b12-8+,15-14-
InChIKeyPTBJUJVGSSYQDN-PVESPXAVSA-N
MW355.31 g/mol
LogP3.50
Rot. Bonds6

About N-[(2E,4Z)-4-chloro-5-(4-chloro-1-methylpyrazol-5-yl)-2-methylhepta-2,4,6-trienyl]piperidin-3-amine

N-[(2E,4Z)-4-chloro-5-(4-chloro-1-methylpyrazol-5-yl)-2-methylhepta-2,4,6-trienyl]piperidin-3-amine (PubChem CID 126517484) has the molecular formula C17H24Cl2N4 and a molecular weight of 355.31 g/mol. Its IUPAC name is N-[(2E,4Z)-4-chloro-5-(4-chloro-1-methylpyrazol-5-yl)-2-methylhepta-2,4,6-trienyl]piperidin-3-amine.

Molecular Properties

Compound NameN-[(2E,4Z)-4-chloro-5-(4-chloro-1-methylpyrazol-5-yl)-2-methylhepta-2,4,6-trienyl]piperidin-3-amine
PubChem CID126517484
Molecular FormulaC17H24Cl2N4
Molecular Weight355.31 g/mol
Exact Mass354.14
IUPAC NameN-[(2E,4Z)-4-chloro-5-(4-chloro-1-methylpyrazol-5-yl)-2-methylhepta-2,4,6-trienyl]piperidin-3-amine
SMILESC=C/C(=C(Cl)\C=C(/C)CNC1CCCNC1)c1c(Cl)cnn1C
InChIInChI=1S/C17H24Cl2N4/c1-4-14(17-16(19)11-22-23(17)3)15(18)8-12(2)9-21-13-6-5-7-20-10-13/h4,8,11,13,20-21H,1,5-7,9-10H2,2-3H3/b12-8+,15-14-
InChIKeyPTBJUJVGSSYQDN-PVESPXAVSA-N
XLogP3.50
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.31
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2E,4Z)-4-chloro-5-(4-chloro-1-methylpyrazol-5-yl)-2-methylhepta-2,4,6-trienyl]piperidin-3-amine?
The IUPAC name of N-[(2E,4Z)-4-chloro-5-(4-chloro-1-methylpyrazol-5-yl)-2-methylhepta-2,4,6-trienyl]piperidin-3-amine (CID 126517484) is N-[(2E,4Z)-4-chloro-5-(4-chloro-1-methylpyrazol-5-yl)-2-methylhepta-2,4,6-trienyl]piperidin-3-amine.
What is the SMILES notation for N-[(2E,4Z)-4-chloro-5-(4-chloro-1-methylpyrazol-5-yl)-2-methylhepta-2,4,6-trienyl]piperidin-3-amine?
The canonical SMILES for N-[(2E,4Z)-4-chloro-5-(4-chloro-1-methylpyrazol-5-yl)-2-methylhepta-2,4,6-trienyl]piperidin-3-amine is C=C/C(=C(Cl)\C=C(/C)CNC1CCCNC1)c1c(Cl)cnn1C.
What is the InChIKey of N-[(2E,4Z)-4-chloro-5-(4-chloro-1-methylpyrazol-5-yl)-2-methylhepta-2,4,6-trienyl]piperidin-3-amine?
The InChIKey is PTBJUJVGSSYQDN-PVESPXAVSA-N. The full InChI is InChI=1S/C17H24Cl2N4/c1-4-14(17-16(19)11-22-23(17)3)15(18)8-12(2)9-21-13-6-5-7-20-10-13/h4,8,11,13,20-21H,1,5-7,9-10H2,2-3H3/b12-8+,15-14-.
What are the key properties of N-[(2E,4Z)-4-chloro-5-(4-chloro-1-methylpyrazol-5-yl)-2-methylhepta-2,4,6-trienyl]piperidin-3-amine?
N-[(2E,4Z)-4-chloro-5-(4-chloro-1-methylpyrazol-5-yl)-2-methylhepta-2,4,6-trienyl]piperidin-3-amine has a molecular weight of 355.31 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E,4Z)-4-chloro-5-(4-chloro-1-methylpyrazol-5-yl)-2-methylhepta-2,4,6-trienyl]piperidin-3-amine is sourced from PubChem (CID 126517484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).