(3S)-1-[(5-bromo-2-methoxyphenyl)methyl]-N,N-diethylpiperidine-3-carboxamide

C18H27BrN2O2 — CID 1067982

IUPAC(3S)-1-[(5-bromo-2-methoxyphenyl)methyl]-N,N-diethylpiperidine-3-carboxamide
SMILESCCN(CC)C(=O)[C@H]1CCCN(Cc2cc(Br)ccc2OC)C1
InChIInChI=1S/C18H27BrN2O2/c1-4-21(5-2)18(22)14-7-6-10-20(12-14)13-15-11-16(19)8-9-17(15)23-3/h8-9,11,14H,4-7,10,12-13H2,1-3H3/t14-/m0/s1
InChIKeyDQNLWLDKDLDJMA-AWEZNQCLSA-N
MW383.33 g/mol
LogP3.54
Rot. Bonds6

About (3S)-1-[(5-bromo-2-methoxyphenyl)methyl]-N,N-diethylpiperidine-3-carboxamide

(3S)-1-[(5-bromo-2-methoxyphenyl)methyl]-N,N-diethylpiperidine-3-carboxamide (PubChem CID 1067982) has the molecular formula C18H27BrN2O2 and a molecular weight of 383.33 g/mol. Its IUPAC name is (3S)-1-[(5-bromo-2-methoxyphenyl)methyl]-N,N-diethylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[(5-bromo-2-methoxyphenyl)methyl]-N,N-diethylpiperidine-3-carboxamide
PubChem CID1067982
Molecular FormulaC18H27BrN2O2
Molecular Weight383.33 g/mol
Exact Mass382.13
IUPAC Name(3S)-1-[(5-bromo-2-methoxyphenyl)methyl]-N,N-diethylpiperidine-3-carboxamide
SMILESCCN(CC)C(=O)[C@H]1CCCN(Cc2cc(Br)ccc2OC)C1
InChIInChI=1S/C18H27BrN2O2/c1-4-21(5-2)18(22)14-7-6-10-20(12-14)13-15-11-16(19)8-9-17(15)23-3/h8-9,11,14H,4-7,10,12-13H2,1-3H3/t14-/m0/s1
InChIKeyDQNLWLDKDLDJMA-AWEZNQCLSA-N
XLogP3.54
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.33
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-[(5-bromo-2,4-dimethoxyphenyl)methyl]-N,N-diethylpiperidine-3-carboxamide
CID 1069661
(3R)-1-[(5-bromo-2-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 27267231
azepan-1-yl-[(3S)-1-[(5-bromo-2-methoxyphenyl)methyl]piperidin-3-yl]methanone
CID 1293873
(3R)-N,N-diethyl-1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 40501214
(3R)-1-[[4-[(2,5-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N,N-diethylpiperidine-3-carboxamide
CID 42169418
1-[[4-[(2,5-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N,N-diethylpiperidine-3-carboxamide
CID 45177213
1-[(5-bromo-2-methoxyphenyl)methyl]piperidin-3-amine;hydrochloride
CID 119909997
(3R)-1-[(2,5-dimethylphenyl)methyl]-N,N-diethylpiperidine-3-carboxamide
CID 2057088
(3R)-1-[[4-[[(3R)-3-(diethylcarbamoyl)piperidin-1-yl]methyl]phenyl]methyl]-N,N-diethylpiperidine-3-carboxamide;dihydrobromide
CID 3072460
N,N-diethyl-1-[(4-hydroxy-3-iodo-5-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 2846014
(3S)-1-[(2,4-dichlorophenyl)methyl]-N,N-diethylpiperidine-3-carboxamide
CID 762813
1-[(5-ethyl-2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3571915

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(5-bromo-2-methoxyphenyl)methyl]-N,N-diethylpiperidine-3-carboxamide?
The IUPAC name of (3S)-1-[(5-bromo-2-methoxyphenyl)methyl]-N,N-diethylpiperidine-3-carboxamide (CID 1067982) is (3S)-1-[(5-bromo-2-methoxyphenyl)methyl]-N,N-diethylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[(5-bromo-2-methoxyphenyl)methyl]-N,N-diethylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[(5-bromo-2-methoxyphenyl)methyl]-N,N-diethylpiperidine-3-carboxamide is CCN(CC)C(=O)[C@H]1CCCN(Cc2cc(Br)ccc2OC)C1.
What is the InChIKey of (3S)-1-[(5-bromo-2-methoxyphenyl)methyl]-N,N-diethylpiperidine-3-carboxamide?
The InChIKey is DQNLWLDKDLDJMA-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H27BrN2O2/c1-4-21(5-2)18(22)14-7-6-10-20(12-14)13-15-11-16(19)8-9-17(15)23-3/h8-9,11,14H,4-7,10,12-13H2,1-3H3/t14-/m0/s1.
What are the key properties of (3S)-1-[(5-bromo-2-methoxyphenyl)methyl]-N,N-diethylpiperidine-3-carboxamide?
(3S)-1-[(5-bromo-2-methoxyphenyl)methyl]-N,N-diethylpiperidine-3-carboxamide has a molecular weight of 383.33 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(5-bromo-2-methoxyphenyl)methyl]-N,N-diethylpiperidine-3-carboxamide is sourced from PubChem (CID 1067982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).