(3R)-1-[[4-[[(3R)-3-(diethylcarbamoyl)piperidin-1-yl]methyl]phenyl]methyl]-N,N-diethylpiperidine-3-carboxamide;dihydrobromide

C28H48Br2N4O2 — CID 3072460

IUPAC(3R)-1-[[4-[[(3R)-3-(diethylcarbamoyl)piperidin-1-yl]methyl]phenyl]methyl]-N,N-diethylpiperidine-3-carboxamide;dihydrobromide
SMILESBr.Br.CCN(CC)C(=O)[C@@H]1CCCN(Cc2ccc(CN3CCC[C@@H](C(=O)N(CC)CC)C3)cc2)C1
InChIInChI=1S/C28H46N4O2.2BrH/c1-5-31(6-2)27(33)25-11-9-17-29(21-25)19-23-13-15-24(16-14-23)20-30-18-10-12-26(22-30)28(34)32(7-3)8-4;;/h13-16,25-26H,5-12,17-22H2,1-4H3;2*1H/t25-,26-;;/m1../s1
InChIKeyOJASMMNWWIJWFK-KUSCCAPHSA-N
MW632.53 g/mol
LogP5.00
Rot. Bonds10

About (3R)-1-[[4-[[(3R)-3-(diethylcarbamoyl)piperidin-1-yl]methyl]phenyl]methyl]-N,N-diethylpiperidine-3-carboxamide;dihydrobromide

(3R)-1-[[4-[[(3R)-3-(diethylcarbamoyl)piperidin-1-yl]methyl]phenyl]methyl]-N,N-diethylpiperidine-3-carboxamide;dihydrobromide (PubChem CID 3072460) has the molecular formula C28H48Br2N4O2 and a molecular weight of 632.53 g/mol. Its IUPAC name is (3R)-1-[[4-[[(3R)-3-(diethylcarbamoyl)piperidin-1-yl]methyl]phenyl]methyl]-N,N-diethylpiperidine-3-carboxamide;dihydrobromide.

Molecular Properties

Compound Name(3R)-1-[[4-[[(3R)-3-(diethylcarbamoyl)piperidin-1-yl]methyl]phenyl]methyl]-N,N-diethylpiperidine-3-carboxamide;dihydrobromide
PubChem CID3072460
Molecular FormulaC28H48Br2N4O2
Molecular Weight632.53 g/mol
Exact Mass630.21
IUPAC Name(3R)-1-[[4-[[(3R)-3-(diethylcarbamoyl)piperidin-1-yl]methyl]phenyl]methyl]-N,N-diethylpiperidine-3-carboxamide;dihydrobromide
SMILESBr.Br.CCN(CC)C(=O)[C@@H]1CCCN(Cc2ccc(CN3CCC[C@@H](C(=O)N(CC)CC)C3)cc2)C1
InChIInChI=1S/C28H46N4O2.2BrH/c1-5-31(6-2)27(33)25-11-9-17-29(21-25)19-23-13-15-24(16-14-23)20-30-18-10-12-26(22-30)28(34)32(7-3)8-4;;/h13-16,25-26H,5-12,17-22H2,1-4H3;2*1H/t25-,26-;;/m1../s1
InChIKeyOJASMMNWWIJWFK-KUSCCAPHSA-N
XLogP5.00
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.53
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-N,N-diethyl-1-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 1377142
(3R)-N,N-diethyl-1-(pyridin-4-ylmethyl)piperidine-3-carboxamide
CID 26457997
N-benzyl-1-[[4-[[3-[benzyl(ethyl)carbamoyl]piperidin-1-yl]methyl]phenyl]methyl]-N-ethylpiperidine-3-carboxamide;hydrobromide
CID 67856003
1-[(3,4-difluorophenyl)methyl]-N,N-diethylpiperidine-3-carboxamide
CID 2838224
(3R)-N,N-diethyl-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide
CID 764273
(3R)-N,N-diethyl-1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 40501214
1-benzyl-N-ethyl-N-(2-hydroxy-2-methylpropyl)piperidine-3-carboxamide
CID 136512107
(3S)-1-[(3-ethoxy-4-hydroxyphenyl)methyl]-N,N-diethylpiperidine-3-carboxamide
CID 765858
N,N-diethyl-1-[[4-[3-oxo-3-(2-piperidin-1-ylethylamino)propyl]phenyl]methyl]piperidine-3-carboxamide
CID 123226166
(3S)-1-[(2,4-dichlorophenyl)methyl]-N,N-diethylpiperidine-3-carboxamide
CID 762813
(3S)-N,N-diethyl-1-(furan-2-ylmethyl)piperidine-3-carboxamide
CID 764291
(3R)-1-[(2-chloro-6-fluorophenyl)methyl]-N,N-diethylpiperidine-3-carboxamide
CID 756890

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[4-[[(3R)-3-(diethylcarbamoyl)piperidin-1-yl]methyl]phenyl]methyl]-N,N-diethylpiperidine-3-carboxamide;dihydrobromide?
The IUPAC name of (3R)-1-[[4-[[(3R)-3-(diethylcarbamoyl)piperidin-1-yl]methyl]phenyl]methyl]-N,N-diethylpiperidine-3-carboxamide;dihydrobromide (CID 3072460) is (3R)-1-[[4-[[(3R)-3-(diethylcarbamoyl)piperidin-1-yl]methyl]phenyl]methyl]-N,N-diethylpiperidine-3-carboxamide;dihydrobromide.
What is the SMILES notation for (3R)-1-[[4-[[(3R)-3-(diethylcarbamoyl)piperidin-1-yl]methyl]phenyl]methyl]-N,N-diethylpiperidine-3-carboxamide;dihydrobromide?
The canonical SMILES for (3R)-1-[[4-[[(3R)-3-(diethylcarbamoyl)piperidin-1-yl]methyl]phenyl]methyl]-N,N-diethylpiperidine-3-carboxamide;dihydrobromide is Br.Br.CCN(CC)C(=O)[C@@H]1CCCN(Cc2ccc(CN3CCC[C@@H](C(=O)N(CC)CC)C3)cc2)C1.
What is the InChIKey of (3R)-1-[[4-[[(3R)-3-(diethylcarbamoyl)piperidin-1-yl]methyl]phenyl]methyl]-N,N-diethylpiperidine-3-carboxamide;dihydrobromide?
The InChIKey is OJASMMNWWIJWFK-KUSCCAPHSA-N. The full InChI is InChI=1S/C28H46N4O2.2BrH/c1-5-31(6-2)27(33)25-11-9-17-29(21-25)19-23-13-15-24(16-14-23)20-30-18-10-12-26(22-30)28(34)32(7-3)8-4;;/h13-16,25-26H,5-12,17-22H2,1-4H3;2*1H/t25-,26-;;/m1../s1.
What are the key properties of (3R)-1-[[4-[[(3R)-3-(diethylcarbamoyl)piperidin-1-yl]methyl]phenyl]methyl]-N,N-diethylpiperidine-3-carboxamide;dihydrobromide?
(3R)-1-[[4-[[(3R)-3-(diethylcarbamoyl)piperidin-1-yl]methyl]phenyl]methyl]-N,N-diethylpiperidine-3-carboxamide;dihydrobromide has a molecular weight of 632.53 g/mol, XLogP of 5.00, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[[4-[[(3R)-3-(diethylcarbamoyl)piperidin-1-yl]methyl]phenyl]methyl]-N,N-diethylpiperidine-3-carboxamide;dihydrobromide is sourced from PubChem (CID 3072460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).