3-[3-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]propyl]piperidine-1-carboxamide

C21H31BrClN3O — CID 23029945

IUPAC3-[3-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]propyl]piperidine-1-carboxamide
SMILESNC(=O)N1CCCC(CCCN2CCC(Cc3cc(Cl)ccc3Br)CC2)C1
InChIInChI=1S/C21H31BrClN3O/c22-20-6-5-19(23)14-18(20)13-16-7-11-25(12-8-16)9-1-3-17-4-2-10-26(15-17)21(24)27/h5-6,14,16-17H,1-4,7-13,15H2,(H2,24,27)
InChIKeyZXIQFKVOOYZOME-UHFFFAOYSA-N
MW456.86 g/mol
LogP4.93
Rot. Bonds6

About 3-[3-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]propyl]piperidine-1-carboxamide

3-[3-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]propyl]piperidine-1-carboxamide (PubChem CID 23029945) has the molecular formula C21H31BrClN3O and a molecular weight of 456.86 g/mol. Its IUPAC name is 3-[3-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]propyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name3-[3-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]propyl]piperidine-1-carboxamide
PubChem CID23029945
Molecular FormulaC21H31BrClN3O
Molecular Weight456.86 g/mol
Exact Mass455.13
IUPAC Name3-[3-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]propyl]piperidine-1-carboxamide
SMILESNC(=O)N1CCCC(CCCN2CCC(Cc3cc(Cl)ccc3Br)CC2)C1
InChIInChI=1S/C21H31BrClN3O/c22-20-6-5-19(23)14-18(20)13-16-7-11-25(12-8-16)9-1-3-17-4-2-10-26(15-17)21(24)27/h5-6,14,16-17H,1-4,7-13,15H2,(H2,24,27)
InChIKeyZXIQFKVOOYZOME-UHFFFAOYSA-N
XLogP4.93
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.86
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-[3-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]propyl]piperidin-1-yl]propan-1-one
CID 23029599
methyl 3-[3-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]propyl]piperidine-1-carboxylate
CID 23029234
4-[3-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]propyl]piperidine-1-carboxamide
CID 23030147
1-[3-[3-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]propyl]piperidin-1-yl]-2,2,2-trifluoroethanone
CID 23029604
1-[3-[2-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]ethyl]piperidin-1-yl]ethanone
CID 23028959
1-[4-[2-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]ethyl]piperidin-1-yl]propan-1-one
CID 23029946
4-[2-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]ethyl]cyclohexan-1-ol
CID 23029491
methyl 3-[2-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]ethyl]piperidine-1-carboxylate
CID 23029502
[3-(2-aminoethyl)piperidin-1-yl]-(2-bromo-5-chlorophenyl)methanone;hydrochloride
CID 120727640
3-[3-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]propyl]-N,N-dimethylpiperidine-1-sulfonamide
CID 23029660
3-[2-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]ethyl]-N,N-dimethylpiperidine-1-carboxamide
CID 23028941
3-[3-[3-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]propyl]piperidin-1-yl]-N,N-diethylpropan-1-amine
CID 23029326

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]propyl]piperidine-1-carboxamide?
The IUPAC name of 3-[3-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]propyl]piperidine-1-carboxamide (CID 23029945) is 3-[3-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]propyl]piperidine-1-carboxamide.
What is the SMILES notation for 3-[3-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]propyl]piperidine-1-carboxamide?
The canonical SMILES for 3-[3-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]propyl]piperidine-1-carboxamide is NC(=O)N1CCCC(CCCN2CCC(Cc3cc(Cl)ccc3Br)CC2)C1.
What is the InChIKey of 3-[3-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]propyl]piperidine-1-carboxamide?
The InChIKey is ZXIQFKVOOYZOME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31BrClN3O/c22-20-6-5-19(23)14-18(20)13-16-7-11-25(12-8-16)9-1-3-17-4-2-10-26(15-17)21(24)27/h5-6,14,16-17H,1-4,7-13,15H2,(H2,24,27).
What are the key properties of 3-[3-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]propyl]piperidine-1-carboxamide?
3-[3-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]propyl]piperidine-1-carboxamide has a molecular weight of 456.86 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]propyl]piperidine-1-carboxamide is sourced from PubChem (CID 23029945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).