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

C29H29Cl2N3 — CID 57094336

IUPAC(2R,4S)-2-benzyl-1-[(2,4-dichlorophenyl)methyl]-N-(quinolin-4-ylmethyl)piperidin-4-amine
SMILESClc1ccc(CN2CC[C@H](NCc3ccnc4ccccc34)C[C@H]2Cc2ccccc2)c(Cl)c1
InChIInChI=1S/C29H29Cl2N3/c30-24-11-10-23(28(31)17-24)20-34-15-13-25(18-26(34)16-21-6-2-1-3-7-21)33-19-22-12-14-32-29-9-5-4-8-27(22)29/h1-12,14,17,25-26,33H,13,15-16,18-20H2/t25-,26+/m0/s1
InChIKeyPJDOVGDUMXUTHB-IZZNHLLZSA-N
MW490.48 g/mol
LogP6.91
Rot. Bonds7

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

(2R,4S)-2-benzyl-1-[(2,4-dichlorophenyl)methyl]-N-(quinolin-4-ylmethyl)piperidin-4-amine (PubChem CID 57094336) has the molecular formula C29H29Cl2N3 and a molecular weight of 490.48 g/mol. Its IUPAC name is (2R,4S)-2-benzyl-1-[(2,4-dichlorophenyl)methyl]-N-(quinolin-4-ylmethyl)piperidin-4-amine.

Molecular Properties

Compound Name(2R,4S)-2-benzyl-1-[(2,4-dichlorophenyl)methyl]-N-(quinolin-4-ylmethyl)piperidin-4-amine
PubChem CID57094336
Molecular FormulaC29H29Cl2N3
Molecular Weight490.48 g/mol
Exact Mass489.17
IUPAC Name(2R,4S)-2-benzyl-1-[(2,4-dichlorophenyl)methyl]-N-(quinolin-4-ylmethyl)piperidin-4-amine
SMILESClc1ccc(CN2CC[C@H](NCc3ccnc4ccccc34)C[C@H]2Cc2ccccc2)c(Cl)c1
InChIInChI=1S/C29H29Cl2N3/c30-24-11-10-23(28(31)17-24)20-34-15-13-25(18-26(34)16-21-6-2-1-3-7-21)33-19-22-12-14-32-29-9-5-4-8-27(22)29/h1-12,14,17,25-26,33H,13,15-16,18-20H2/t25-,26+/m0/s1
InChIKeyPJDOVGDUMXUTHB-IZZNHLLZSA-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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Related Compounds

2-benzyl-1-[(2,3-dichlorophenyl)methyl]-N-(quinolin-4-ylmethyl)piperidin-4-amine
CID 67732236
2-benzyl-1-(2,2-diphenylethyl)-N-(quinolin-4-ylmethyl)piperidin-4-amine
CID 54188664
[2-benzyl-4-(quinolin-4-ylmethylamino)piperidin-1-yl]-(3-chlorophenyl)methanone
CID 54095606
(2S,4S)-2-benzyl-1-[2-[5-chloro-2-(1,2,4-triazol-1-yl)phenoxy]ethyl]-N-(quinolin-4-ylmethyl)piperidin-4-amine
CID 57048940
1-[2-benzyl-4-(quinolin-4-ylmethylamino)piperidin-1-yl]-2-phenylethanone
CID 54116273
(2R,4S)-2-benzyl-1-[2-[2-(5-chloro-1,2,4-triazol-1-yl)phenoxy]ethyl]-N-(quinolin-4-ylmethyl)piperidin-4-amine
CID 139663461
[(2R,4S)-2-benzyl-4-(quinolin-4-ylmethylamino)piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 57042465
(3,5-dimethylphenyl)-[2-[(3-methoxyphenyl)methyl]-4-(quinolin-4-ylmethylamino)piperidin-1-yl]methanone
CID 54132236
N-(quinolin-4-ylmethyl)cyclohexanamine
CID 62337129
1-benzyl-N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]piperidin-4-amine;dihydrochloride
CID 17159053
(2R,4S)-2-benzyl-1-(3,5-dichlorobenzoyl)-N-phenyl-4-(quinolin-4-ylmethylamino)piperidine-2-carboxamide
CID 67727162
(2R,4S)-2-benzyl-N-cyclohexyl-1-(3,5-dichlorobenzoyl)-4-(quinolin-4-ylmethylamino)piperidine-2-carboxamide
CID 67727549

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-2-benzyl-1-[(2,4-dichlorophenyl)methyl]-N-(quinolin-4-ylmethyl)piperidin-4-amine?
The IUPAC name of (2R,4S)-2-benzyl-1-[(2,4-dichlorophenyl)methyl]-N-(quinolin-4-ylmethyl)piperidin-4-amine (CID 57094336) is (2R,4S)-2-benzyl-1-[(2,4-dichlorophenyl)methyl]-N-(quinolin-4-ylmethyl)piperidin-4-amine.
What is the SMILES notation for (2R,4S)-2-benzyl-1-[(2,4-dichlorophenyl)methyl]-N-(quinolin-4-ylmethyl)piperidin-4-amine?
The canonical SMILES for (2R,4S)-2-benzyl-1-[(2,4-dichlorophenyl)methyl]-N-(quinolin-4-ylmethyl)piperidin-4-amine is Clc1ccc(CN2CC[C@H](NCc3ccnc4ccccc34)C[C@H]2Cc2ccccc2)c(Cl)c1.
What is the InChIKey of (2R,4S)-2-benzyl-1-[(2,4-dichlorophenyl)methyl]-N-(quinolin-4-ylmethyl)piperidin-4-amine?
The InChIKey is PJDOVGDUMXUTHB-IZZNHLLZSA-N. The full InChI is InChI=1S/C29H29Cl2N3/c30-24-11-10-23(28(31)17-24)20-34-15-13-25(18-26(34)16-21-6-2-1-3-7-21)33-19-22-12-14-32-29-9-5-4-8-27(22)29/h1-12,14,17,25-26,33H,13,15-16,18-20H2/t25-,26+/m0/s1.
What are the key properties of (2R,4S)-2-benzyl-1-[(2,4-dichlorophenyl)methyl]-N-(quinolin-4-ylmethyl)piperidin-4-amine?
(2R,4S)-2-benzyl-1-[(2,4-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 (2R,4S)-2-benzyl-1-[(2,4-dichlorophenyl)methyl]-N-(quinolin-4-ylmethyl)piperidin-4-amine is sourced from PubChem (CID 57094336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).