[(2S,4S)-2-benzyl-4-[(2,5-dimethoxyphenyl)methylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone

C30H36N2O3 — CID 57002073

IUPAC[(2S,4S)-2-benzyl-4-[(2,5-dimethoxyphenyl)methylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone
SMILESCOc1ccc(OC)c(CN[C@H]2CCN(C(=O)c3cc(C)cc(C)c3)[C@@H](Cc3ccccc3)C2)c1
InChIInChI=1S/C30H36N2O3/c1-21-14-22(2)16-24(15-21)30(33)32-13-12-26(19-27(32)17-23-8-6-5-7-9-23)31-20-25-18-28(34-3)10-11-29(25)35-4/h5-11,14-16,18,26-27,31H,12-13,17,19-20H2,1-4H3/t26-,27-/m0/s1
InChIKeyVJCYJAZDXHFISW-SVBPBHIXSA-N
MW472.63 g/mol
LogP5.33
Rot. Bonds8

About [(2S,4S)-2-benzyl-4-[(2,5-dimethoxyphenyl)methylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone

[(2S,4S)-2-benzyl-4-[(2,5-dimethoxyphenyl)methylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone (PubChem CID 57002073) has the molecular formula C30H36N2O3 and a molecular weight of 472.63 g/mol. Its IUPAC name is [(2S,4S)-2-benzyl-4-[(2,5-dimethoxyphenyl)methylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone.

Molecular Properties

Compound Name[(2S,4S)-2-benzyl-4-[(2,5-dimethoxyphenyl)methylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone
PubChem CID57002073
Molecular FormulaC30H36N2O3
Molecular Weight472.63 g/mol
Exact Mass472.27
IUPAC Name[(2S,4S)-2-benzyl-4-[(2,5-dimethoxyphenyl)methylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone
SMILESCOc1ccc(OC)c(CN[C@H]2CCN(C(=O)c3cc(C)cc(C)c3)[C@@H](Cc3ccccc3)C2)c1
InChIInChI=1S/C30H36N2O3/c1-21-14-22(2)16-24(15-21)30(33)32-13-12-26(19-27(32)17-23-8-6-5-7-9-23)31-20-25-18-28(34-3)10-11-29(25)35-4/h5-11,14-16,18,26-27,31H,12-13,17,19-20H2,1-4H3/t26-,27-/m0/s1
InChIKeyVJCYJAZDXHFISW-SVBPBHIXSA-N
XLogP5.33
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.63
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2S,4S)-2-benzyl-4-[(2,5-dimethoxyphenyl)methylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone with MolForge

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Related Compounds

[(2R,4S)-2-benzyl-4-[3-(2,5-dimethoxyphenyl)propylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 57259688
[(2S,4S)-2-benzyl-4-[(4-methoxynaphthalen-1-yl)methylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 57065829
(3,5-dimethylphenyl)-[2-[(3-methoxyphenyl)methyl]-4-(quinolin-4-ylmethylamino)piperidin-1-yl]methanone
CID 54132236
[(2S,4R)-2-benzyl-4-(pyridin-3-ylmethylamino)piperidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 57019367
[(2R,4S)-2-benzyl-4-[2-(2-chlorophenyl)ethylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 57185217
[(2S,4S)-2-benzyl-4-[2-(2-chlorophenyl)ethylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 57261989
[(2R,4S)-2-benzyl-4-[[3-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 57011750
[(2R,4S)-2-benzyl-4-(quinolin-4-ylmethylamino)piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 57042465
[(2S,4S)-2-benzyl-4-(2-ethylanilino)piperidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 67702793
[(2S,4S)-2-benzyl-4-[2-(4-chlorophenyl)ethylamino]piperidin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 57053086
[(2R,4S)-2-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 57158624
[(2R,4S)-2-benzyl-4-[2-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yl)ethylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 57167688

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-2-benzyl-4-[(2,5-dimethoxyphenyl)methylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone?
The IUPAC name of [(2S,4S)-2-benzyl-4-[(2,5-dimethoxyphenyl)methylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone (CID 57002073) is [(2S,4S)-2-benzyl-4-[(2,5-dimethoxyphenyl)methylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone.
What is the SMILES notation for [(2S,4S)-2-benzyl-4-[(2,5-dimethoxyphenyl)methylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone?
The canonical SMILES for [(2S,4S)-2-benzyl-4-[(2,5-dimethoxyphenyl)methylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone is COc1ccc(OC)c(CN[C@H]2CCN(C(=O)c3cc(C)cc(C)c3)[C@@H](Cc3ccccc3)C2)c1.
What is the InChIKey of [(2S,4S)-2-benzyl-4-[(2,5-dimethoxyphenyl)methylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone?
The InChIKey is VJCYJAZDXHFISW-SVBPBHIXSA-N. The full InChI is InChI=1S/C30H36N2O3/c1-21-14-22(2)16-24(15-21)30(33)32-13-12-26(19-27(32)17-23-8-6-5-7-9-23)31-20-25-18-28(34-3)10-11-29(25)35-4/h5-11,14-16,18,26-27,31H,12-13,17,19-20H2,1-4H3/t26-,27-/m0/s1.
What are the key properties of [(2S,4S)-2-benzyl-4-[(2,5-dimethoxyphenyl)methylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone?
[(2S,4S)-2-benzyl-4-[(2,5-dimethoxyphenyl)methylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone has a molecular weight of 472.63 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-2-benzyl-4-[(2,5-dimethoxyphenyl)methylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone is sourced from PubChem (CID 57002073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).