N-[(E)-[(4-chloro-3-pyridinyl)-(3,4-dichlorophenyl)methylidene]amino]-1-methylpiperidin-4-amine

C18H19Cl3N4 — CID 15229372

IUPACN-[(E)-[(4-chloro-3-pyridinyl)-(3,4-dichlorophenyl)methylidene]amino]-1-methylpiperidin-4-amine
SMILESCN1CCC(N/N=C(\c2ccc(Cl)c(Cl)c2)c2cnccc2Cl)CC1
InChIInChI=1S/C18H19Cl3N4/c1-25-8-5-13(6-9-25)23-24-18(14-11-22-7-4-15(14)19)12-2-3-16(20)17(21)10-12/h2-4,7,10-11,13,23H,5-6,8-9H2,1H3/b24-18+
InChIKeyGGQJWQBBANHUBD-HKOYGPOVSA-N
MW397.74 g/mol
LogP4.48
Rot. Bonds4

About N-[(E)-[(4-chloro-3-pyridinyl)-(3,4-dichlorophenyl)methylidene]amino]-1-methylpiperidin-4-amine

N-[(E)-[(4-chloro-3-pyridinyl)-(3,4-dichlorophenyl)methylidene]amino]-1-methylpiperidin-4-amine (PubChem CID 15229372) has the molecular formula C18H19Cl3N4 and a molecular weight of 397.74 g/mol. Its IUPAC name is N-[(E)-[(4-chloro-3-pyridinyl)-(3,4-dichlorophenyl)methylidene]amino]-1-methylpiperidin-4-amine.

Molecular Properties

Compound NameN-[(E)-[(4-chloro-3-pyridinyl)-(3,4-dichlorophenyl)methylidene]amino]-1-methylpiperidin-4-amine
PubChem CID15229372
Molecular FormulaC18H19Cl3N4
Molecular Weight397.74 g/mol
Exact Mass396.07
IUPAC NameN-[(E)-[(4-chloro-3-pyridinyl)-(3,4-dichlorophenyl)methylidene]amino]-1-methylpiperidin-4-amine
SMILESCN1CCC(N/N=C(\c2ccc(Cl)c(Cl)c2)c2cnccc2Cl)CC1
InChIInChI=1S/C18H19Cl3N4/c1-25-8-5-13(6-9-25)23-24-18(14-11-22-7-4-15(14)19)12-2-3-16(20)17(21)10-12/h2-4,7,10-11,13,23H,5-6,8-9H2,1H3/b24-18+
InChIKeyGGQJWQBBANHUBD-HKOYGPOVSA-N
XLogP4.48
TPSA40.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.74
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(4-chloro-3-pyridinyl)-(3,4-dichlorophenyl)methylidene]amino]-1-methylpiperidin-4-amine?
The IUPAC name of N-[(E)-[(4-chloro-3-pyridinyl)-(3,4-dichlorophenyl)methylidene]amino]-1-methylpiperidin-4-amine (CID 15229372) is N-[(E)-[(4-chloro-3-pyridinyl)-(3,4-dichlorophenyl)methylidene]amino]-1-methylpiperidin-4-amine.
What is the SMILES notation for N-[(E)-[(4-chloro-3-pyridinyl)-(3,4-dichlorophenyl)methylidene]amino]-1-methylpiperidin-4-amine?
The canonical SMILES for N-[(E)-[(4-chloro-3-pyridinyl)-(3,4-dichlorophenyl)methylidene]amino]-1-methylpiperidin-4-amine is CN1CCC(N/N=C(\c2ccc(Cl)c(Cl)c2)c2cnccc2Cl)CC1.
What is the InChIKey of N-[(E)-[(4-chloro-3-pyridinyl)-(3,4-dichlorophenyl)methylidene]amino]-1-methylpiperidin-4-amine?
The InChIKey is GGQJWQBBANHUBD-HKOYGPOVSA-N. The full InChI is InChI=1S/C18H19Cl3N4/c1-25-8-5-13(6-9-25)23-24-18(14-11-22-7-4-15(14)19)12-2-3-16(20)17(21)10-12/h2-4,7,10-11,13,23H,5-6,8-9H2,1H3/b24-18+.
What are the key properties of N-[(E)-[(4-chloro-3-pyridinyl)-(3,4-dichlorophenyl)methylidene]amino]-1-methylpiperidin-4-amine?
N-[(E)-[(4-chloro-3-pyridinyl)-(3,4-dichlorophenyl)methylidene]amino]-1-methylpiperidin-4-amine has a molecular weight of 397.74 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(4-chloro-3-pyridinyl)-(3,4-dichlorophenyl)methylidene]amino]-1-methylpiperidin-4-amine is sourced from PubChem (CID 15229372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).