2-benzyl-1-[(2,3-dichlorophenyl)methyl]-N-(quinolin-4-ylmethyl)piperidin-4-amine

C29H29Cl2N3 — CID 67732236

IUPAC2-benzyl-1-[(2,3-dichlorophenyl)methyl]-N-(quinolin-4-ylmethyl)piperidin-4-amine
SMILESClc1cccc(CN2CCC(NCc3ccnc4ccccc34)CC2Cc2ccccc2)c1Cl
InChIInChI=1S/C29H29Cl2N3/c30-27-11-6-9-23(29(27)31)20-34-16-14-24(18-25(34)17-21-7-2-1-3-8-21)33-19-22-13-15-32-28-12-5-4-10-26(22)28/h1-13,15,24-25,33H,14,16-20H2
InChIKeyDJPSSRBEHDXXME-UHFFFAOYSA-N
MW490.48 g/mol
LogP6.91
Rot. Bonds7

About 2-benzyl-1-[(2,3-dichlorophenyl)methyl]-N-(quinolin-4-ylmethyl)piperidin-4-amine

2-benzyl-1-[(2,3-dichlorophenyl)methyl]-N-(quinolin-4-ylmethyl)piperidin-4-amine (PubChem CID 67732236) has the molecular formula C29H29Cl2N3 and a molecular weight of 490.48 g/mol. Its IUPAC name is 2-benzyl-1-[(2,3-dichlorophenyl)methyl]-N-(quinolin-4-ylmethyl)piperidin-4-amine.

Molecular Properties

Compound Name2-benzyl-1-[(2,3-dichlorophenyl)methyl]-N-(quinolin-4-ylmethyl)piperidin-4-amine
PubChem CID67732236
Molecular FormulaC29H29Cl2N3
Molecular Weight490.48 g/mol
Exact Mass489.17
IUPAC Name2-benzyl-1-[(2,3-dichlorophenyl)methyl]-N-(quinolin-4-ylmethyl)piperidin-4-amine
SMILESClc1cccc(CN2CCC(NCc3ccnc4ccccc34)CC2Cc2ccccc2)c1Cl
InChIInChI=1S/C29H29Cl2N3/c30-27-11-6-9-23(29(27)31)20-34-16-14-24(18-25(34)17-21-7-2-1-3-8-21)33-19-22-13-15-32-28-12-5-4-10-26(22)28/h1-13,15,24-25,33H,14,16-20H2
InChIKeyDJPSSRBEHDXXME-UHFFFAOYSA-N
XLogP6.91
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.48
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-[(2,3-dichlorophenyl)methyl]-N-(quinolin-4-ylmethyl)piperidin-4-amine?
The IUPAC name of 2-benzyl-1-[(2,3-dichlorophenyl)methyl]-N-(quinolin-4-ylmethyl)piperidin-4-amine (CID 67732236) is 2-benzyl-1-[(2,3-dichlorophenyl)methyl]-N-(quinolin-4-ylmethyl)piperidin-4-amine.
What is the SMILES notation for 2-benzyl-1-[(2,3-dichlorophenyl)methyl]-N-(quinolin-4-ylmethyl)piperidin-4-amine?
The canonical SMILES for 2-benzyl-1-[(2,3-dichlorophenyl)methyl]-N-(quinolin-4-ylmethyl)piperidin-4-amine is Clc1cccc(CN2CCC(NCc3ccnc4ccccc34)CC2Cc2ccccc2)c1Cl.
What is the InChIKey of 2-benzyl-1-[(2,3-dichlorophenyl)methyl]-N-(quinolin-4-ylmethyl)piperidin-4-amine?
The InChIKey is DJPSSRBEHDXXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29Cl2N3/c30-27-11-6-9-23(29(27)31)20-34-16-14-24(18-25(34)17-21-7-2-1-3-8-21)33-19-22-13-15-32-28-12-5-4-10-26(22)28/h1-13,15,24-25,33H,14,16-20H2.
What are the key properties of 2-benzyl-1-[(2,3-dichlorophenyl)methyl]-N-(quinolin-4-ylmethyl)piperidin-4-amine?
2-benzyl-1-[(2,3-dichlorophenyl)methyl]-N-(quinolin-4-ylmethyl)piperidin-4-amine has a molecular weight of 490.48 g/mol, XLogP of 6.91, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-[(2,3-dichlorophenyl)methyl]-N-(quinolin-4-ylmethyl)piperidin-4-amine is sourced from PubChem (CID 67732236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).