N-benzyl-N-[2-(dimethylamino)ethyl]-1-[(3-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide

C31H39N3O2 — CID 3545948

IUPACN-benzyl-N-[2-(dimethylamino)ethyl]-1-[(3-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide
SMILESCN(C)CCN(Cc1ccccc1)C(=O)C1CCN(Cc2cccc(OCc3ccccc3)c2)CC1
InChIInChI=1S/C31H39N3O2/c1-32(2)20-21-34(24-26-10-5-3-6-11-26)31(35)29-16-18-33(19-17-29)23-28-14-9-15-30(22-28)36-25-27-12-7-4-8-13-27/h3-15,22,29H,16-21,23-25H2,1-2H3
InChIKeyMKHZHNDHCAWMDQ-UHFFFAOYSA-N
MW485.67 g/mol
LogP5.07
Rot. Bonds11

About N-benzyl-N-[2-(dimethylamino)ethyl]-1-[(3-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide

N-benzyl-N-[2-(dimethylamino)ethyl]-1-[(3-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide (PubChem CID 3545948) has the molecular formula C31H39N3O2 and a molecular weight of 485.67 g/mol. Its IUPAC name is N-benzyl-N-[2-(dimethylamino)ethyl]-1-[(3-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-[2-(dimethylamino)ethyl]-1-[(3-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide
PubChem CID3545948
Molecular FormulaC31H39N3O2
Molecular Weight485.67 g/mol
Exact Mass485.30
IUPAC NameN-benzyl-N-[2-(dimethylamino)ethyl]-1-[(3-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide
SMILESCN(C)CCN(Cc1ccccc1)C(=O)C1CCN(Cc2cccc(OCc3ccccc3)c2)CC1
InChIInChI=1S/C31H39N3O2/c1-32(2)20-21-34(24-26-10-5-3-6-11-26)31(35)29-16-18-33(19-17-29)23-28-14-9-15-30(22-28)36-25-27-12-7-4-8-13-27/h3-15,22,29H,16-21,23-25H2,1-2H3
InChIKeyMKHZHNDHCAWMDQ-UHFFFAOYSA-N
XLogP5.07
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.67
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-N-butyl-1-[(3-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide;oxalic acid
CID 163328501
N-benzyl-N-methyl-1-[(3-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide
CID 1076502
N-benzyl-N-ethyl-1-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide;oxalic acid
CID 44828320
1-[(3-ethoxyphenyl)methyl]-N,N-diethylpiperidine-4-carboxamide
CID 43918618
2-[methyl-[1-[(3-phenylmethoxyphenyl)methyl]piperidin-4-yl]amino]acetic acid
CID 122042919
N-benzyl-N-(2-hydroxyethyl)-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide
CID 2903593
oxalic acid;1-[(3-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide
CID 23724163
[1-[(3-phenylmethoxyphenyl)methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 3493340
N-benzyl-N-[2-(dimethylamino)ethyl]cyclopropanecarboxamide
CID 60666282
N-[2-(diethylamino)ethyl]-1-[(3-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide
CID 3995388
N-tert-butyl-1-[(3-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide
CID 1076504
oxalic acid;[1-[(3-phenylmethoxyphenyl)methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 163328359

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[2-(dimethylamino)ethyl]-1-[(3-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide?
The IUPAC name of N-benzyl-N-[2-(dimethylamino)ethyl]-1-[(3-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide (CID 3545948) is N-benzyl-N-[2-(dimethylamino)ethyl]-1-[(3-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for N-benzyl-N-[2-(dimethylamino)ethyl]-1-[(3-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide?
The canonical SMILES for N-benzyl-N-[2-(dimethylamino)ethyl]-1-[(3-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide is CN(C)CCN(Cc1ccccc1)C(=O)C1CCN(Cc2cccc(OCc3ccccc3)c2)CC1.
What is the InChIKey of N-benzyl-N-[2-(dimethylamino)ethyl]-1-[(3-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide?
The InChIKey is MKHZHNDHCAWMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O2/c1-32(2)20-21-34(24-26-10-5-3-6-11-26)31(35)29-16-18-33(19-17-29)23-28-14-9-15-30(22-28)36-25-27-12-7-4-8-13-27/h3-15,22,29H,16-21,23-25H2,1-2H3.
What are the key properties of N-benzyl-N-[2-(dimethylamino)ethyl]-1-[(3-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide?
N-benzyl-N-[2-(dimethylamino)ethyl]-1-[(3-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide has a molecular weight of 485.67 g/mol, XLogP of 5.07, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[2-(dimethylamino)ethyl]-1-[(3-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 3545948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).