1-[(3-bromophenyl)methyl]-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide

C25H32BrN3O — CID 43917480

IUPAC1-[(3-bromophenyl)methyl]-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
SMILESO=C(NCc1cccc(CN2CCCC2)c1)C1CCCN(Cc2cccc(Br)c2)C1
InChIInChI=1S/C25H32BrN3O/c26-24-10-4-8-22(15-24)18-29-13-5-9-23(19-29)25(30)27-16-20-6-3-7-21(14-20)17-28-11-1-2-12-28/h3-4,6-8,10,14-15,23H,1-2,5,9,11-13,16-19H2,(H,27,30)
InChIKeyJKAAOSHONITJRO-UHFFFAOYSA-N
MW470.46 g/mol
LogP4.57
Rot. Bonds7

About 1-[(3-bromophenyl)methyl]-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide

1-[(3-bromophenyl)methyl]-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide (PubChem CID 43917480) has the molecular formula C25H32BrN3O and a molecular weight of 470.46 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
PubChem CID43917480
Molecular FormulaC25H32BrN3O
Molecular Weight470.46 g/mol
Exact Mass469.17
IUPAC Name1-[(3-bromophenyl)methyl]-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
SMILESO=C(NCc1cccc(CN2CCCC2)c1)C1CCCN(Cc2cccc(Br)c2)C1
InChIInChI=1S/C25H32BrN3O/c26-24-10-4-8-22(15-24)18-29-13-5-9-23(19-29)25(30)27-16-20-6-3-7-21(14-20)17-28-11-1-2-12-28/h3-4,6-8,10,14-15,23H,1-2,5,9,11-13,16-19H2,(H,27,30)
InChIKeyJKAAOSHONITJRO-UHFFFAOYSA-N
XLogP4.57
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.46
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-bromophenyl)methyl]-N-[[3-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine-3-carboxamide
CID 43917484
N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-[(3-chlorophenyl)methyl]piperidine-3-carboxamide
CID 43917396
N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-[(3,4-dichlorophenyl)methyl]piperidine-3-carboxamide
CID 43917450
1-[(3-bromophenyl)methyl]-N-cyclooctylpiperidine-3-carboxamide
CID 43925877
N,1-dibenzylpiperidine-3-carboxamide
CID 43918745
1-[(2,4-dichlorophenyl)methyl]-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
CID 43917427
[1-[(3-bromophenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone
CID 2931967
1-[(3-bromophenyl)methyl]-N-(2-chlorophenyl)piperidine-3-carboxamide
CID 43919379
(3S)-1-ethylsulfonyl-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
CID 125074145
1-methylsulfonyl-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
CID 133190377
1-[(3-bromophenyl)methyl]-N-(3-propan-2-yloxypropyl)piperidine-3-carboxamide
CID 43924508
N-(2-bicyclo[2.2.1]heptanyl)-1-[(3-bromophenyl)methyl]piperidine-3-carboxamide
CID 43921297

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide?
The IUPAC name of 1-[(3-bromophenyl)methyl]-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide (CID 43917480) is 1-[(3-bromophenyl)methyl]-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide is O=C(NCc1cccc(CN2CCCC2)c1)C1CCCN(Cc2cccc(Br)c2)C1.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide?
The InChIKey is JKAAOSHONITJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32BrN3O/c26-24-10-4-8-22(15-24)18-29-13-5-9-23(19-29)25(30)27-16-20-6-3-7-21(14-20)17-28-11-1-2-12-28/h3-4,6-8,10,14-15,23H,1-2,5,9,11-13,16-19H2,(H,27,30).
What are the key properties of 1-[(3-bromophenyl)methyl]-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide?
1-[(3-bromophenyl)methyl]-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide has a molecular weight of 470.46 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 43917480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).