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

C21H32BrN3O2 — CID 23030147

IUPAC4-[3-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]propyl]piperidine-1-carboxamide
SMILESCOc1ccc(Br)c(CC2CCN(CCCC3CCN(C(N)=O)CC3)C2)c1
InChIInChI=1S/C21H32BrN3O2/c1-27-19-4-5-20(22)18(14-19)13-17-6-10-24(15-17)9-2-3-16-7-11-25(12-8-16)21(23)26/h4-5,14,16-17H,2-3,6-13,15H2,1H3,(H2,23,26)
InChIKeyCBVVQXKFMZGVKG-UHFFFAOYSA-N
MW438.41 g/mol
LogP3.89
Rot. Bonds7

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

4-[3-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]propyl]piperidine-1-carboxamide (PubChem CID 23030147) has the molecular formula C21H32BrN3O2 and a molecular weight of 438.41 g/mol. Its IUPAC name is 4-[3-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]propyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[3-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]propyl]piperidine-1-carboxamide
PubChem CID23030147
Molecular FormulaC21H32BrN3O2
Molecular Weight438.41 g/mol
Exact Mass437.17
IUPAC Name4-[3-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]propyl]piperidine-1-carboxamide
SMILESCOc1ccc(Br)c(CC2CCN(CCCC3CCN(C(N)=O)CC3)C2)c1
InChIInChI=1S/C21H32BrN3O2/c1-27-19-4-5-20(22)18(14-19)13-17-6-10-24(15-17)9-2-3-16-7-11-25(12-8-16)21(23)26/h4-5,14,16-17H,2-3,6-13,15H2,1H3,(H2,23,26)
InChIKeyCBVVQXKFMZGVKG-UHFFFAOYSA-N
XLogP3.89
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.41
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-[3-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]propyl]piperidin-1-yl]-2,2,2-trifluoroethanone
CID 23029604
3-[3-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]propyl]piperidine-1-carboximidamide
CID 23030012
1-[3-[3-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]propyl]piperidin-1-yl]propan-1-one
CID 23029599
methyl 3-[2-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]ethyl]piperidine-1-carboxylate
CID 23029502
N-[4-[3-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]propyl]cyclohexyl]propanamide
CID 23029894
1-[4-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]piperidin-1-yl]-2,2,2-trifluoroethanone
CID 23029903
4-[(2-bromo-5-methoxyphenyl)methyl]-1-[3-[4-(sulfamoylamino)cyclohexyl]propyl]piperidine
CID 23029213
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
4-[3-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]propyl]-N,N-diethylcyclohexan-1-amine
CID 23028954
N-[4-[2-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]ethyl]cyclohexyl]-N-(2-methoxyethyl)acetamide
CID 23029208
2-[4-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]piperidin-1-yl]ethanol
CID 23029899

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]propyl]piperidine-1-carboxamide?
The IUPAC name of 4-[3-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]propyl]piperidine-1-carboxamide (CID 23030147) is 4-[3-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]propyl]piperidine-1-carboxamide.
What is the SMILES notation for 4-[3-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]propyl]piperidine-1-carboxamide?
The canonical SMILES for 4-[3-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]propyl]piperidine-1-carboxamide is COc1ccc(Br)c(CC2CCN(CCCC3CCN(C(N)=O)CC3)C2)c1.
What is the InChIKey of 4-[3-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]propyl]piperidine-1-carboxamide?
The InChIKey is CBVVQXKFMZGVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32BrN3O2/c1-27-19-4-5-20(22)18(14-19)13-17-6-10-24(15-17)9-2-3-16-7-11-25(12-8-16)21(23)26/h4-5,14,16-17H,2-3,6-13,15H2,1H3,(H2,23,26).
What are the key properties of 4-[3-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]propyl]piperidine-1-carboxamide?
4-[3-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]propyl]piperidine-1-carboxamide has a molecular weight of 438.41 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]propyl]piperidine-1-carboxamide is sourced from PubChem (CID 23030147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).