N-[3-[(1-benzylpiperidin-4-ylidene)methyl]phenyl]-4-(6-chloro-3-pyridinyl)pyridin-2-amine

C29H27ClN4 — CID 118429401

IUPACN-[3-[(1-benzylpiperidin-4-ylidene)methyl]phenyl]-4-(6-chloro-3-pyridinyl)pyridin-2-amine
SMILESClc1ccc(-c2ccnc(Nc3cccc(C=C4CCN(Cc5ccccc5)CC4)c3)c2)cn1
InChIInChI=1S/C29H27ClN4/c30-28-10-9-26(20-32-28)25-11-14-31-29(19-25)33-27-8-4-7-24(18-27)17-22-12-15-34(16-13-22)21-23-5-2-1-3-6-23/h1-11,14,17-20H,12-13,15-16,21H2,(H,31,33)
InChIKeyWMGWLROBUQUXAN-UHFFFAOYSA-N
MW467.02 g/mol
LogP7.22
Rot. Bonds6

About N-[3-[(1-benzylpiperidin-4-ylidene)methyl]phenyl]-4-(6-chloro-3-pyridinyl)pyridin-2-amine

N-[3-[(1-benzylpiperidin-4-ylidene)methyl]phenyl]-4-(6-chloro-3-pyridinyl)pyridin-2-amine (PubChem CID 118429401) has the molecular formula C29H27ClN4 and a molecular weight of 467.02 g/mol. Its IUPAC name is N-[3-[(1-benzylpiperidin-4-ylidene)methyl]phenyl]-4-(6-chloro-3-pyridinyl)pyridin-2-amine.

Molecular Properties

Compound NameN-[3-[(1-benzylpiperidin-4-ylidene)methyl]phenyl]-4-(6-chloro-3-pyridinyl)pyridin-2-amine
PubChem CID118429401
Molecular FormulaC29H27ClN4
Molecular Weight467.02 g/mol
Exact Mass466.19
IUPAC NameN-[3-[(1-benzylpiperidin-4-ylidene)methyl]phenyl]-4-(6-chloro-3-pyridinyl)pyridin-2-amine
SMILESClc1ccc(-c2ccnc(Nc3cccc(C=C4CCN(Cc5ccccc5)CC4)c3)c2)cn1
InChIInChI=1S/C29H27ClN4/c30-28-10-9-26(20-32-28)25-11-14-31-29(19-25)33-27-8-4-7-24(18-27)17-22-12-15-34(16-13-22)21-23-5-2-1-3-6-23/h1-11,14,17-20H,12-13,15-16,21H2,(H,31,33)
InChIKeyWMGWLROBUQUXAN-UHFFFAOYSA-N
XLogP7.22
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.02
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(1-benzylpiperidin-4-ylidene)methyl]phenyl]-4-(6-chloro-3-pyridinyl)pyridin-2-amine?
The IUPAC name of N-[3-[(1-benzylpiperidin-4-ylidene)methyl]phenyl]-4-(6-chloro-3-pyridinyl)pyridin-2-amine (CID 118429401) is N-[3-[(1-benzylpiperidin-4-ylidene)methyl]phenyl]-4-(6-chloro-3-pyridinyl)pyridin-2-amine.
What is the SMILES notation for N-[3-[(1-benzylpiperidin-4-ylidene)methyl]phenyl]-4-(6-chloro-3-pyridinyl)pyridin-2-amine?
The canonical SMILES for N-[3-[(1-benzylpiperidin-4-ylidene)methyl]phenyl]-4-(6-chloro-3-pyridinyl)pyridin-2-amine is Clc1ccc(-c2ccnc(Nc3cccc(C=C4CCN(Cc5ccccc5)CC4)c3)c2)cn1.
What is the InChIKey of N-[3-[(1-benzylpiperidin-4-ylidene)methyl]phenyl]-4-(6-chloro-3-pyridinyl)pyridin-2-amine?
The InChIKey is WMGWLROBUQUXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN4/c30-28-10-9-26(20-32-28)25-11-14-31-29(19-25)33-27-8-4-7-24(18-27)17-22-12-15-34(16-13-22)21-23-5-2-1-3-6-23/h1-11,14,17-20H,12-13,15-16,21H2,(H,31,33).
What are the key properties of N-[3-[(1-benzylpiperidin-4-ylidene)methyl]phenyl]-4-(6-chloro-3-pyridinyl)pyridin-2-amine?
N-[3-[(1-benzylpiperidin-4-ylidene)methyl]phenyl]-4-(6-chloro-3-pyridinyl)pyridin-2-amine has a molecular weight of 467.02 g/mol, XLogP of 7.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1-benzylpiperidin-4-ylidene)methyl]phenyl]-4-(6-chloro-3-pyridinyl)pyridin-2-amine is sourced from PubChem (CID 118429401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).