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

C21H33BrN4O — CID 23030012

IUPAC3-[3-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]propyl]piperidine-1-carboximidamide
SMILES[H]/N=C(\N)N1CCCC(CCCN2CCC(Cc3cc(OC)ccc3Br)C2)C1
InChIInChI=1S/C21H33BrN4O/c1-27-19-6-7-20(22)18(13-19)12-17-8-11-25(14-17)9-2-4-16-5-3-10-26(15-16)21(23)24/h6-7,13,16-17H,2-5,8-12,14-15H2,1H3,(H3,23,24)
InChIKeyXAPKJAHKIIZJAH-UHFFFAOYSA-N
MW437.43 g/mol
LogP3.71
Rot. Bonds7

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

3-[3-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]propyl]piperidine-1-carboximidamide (PubChem CID 23030012) has the molecular formula C21H33BrN4O and a molecular weight of 437.43 g/mol. Its IUPAC name is 3-[3-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]propyl]piperidine-1-carboximidamide.

Molecular Properties

Compound Name3-[3-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]propyl]piperidine-1-carboximidamide
PubChem CID23030012
Molecular FormulaC21H33BrN4O
Molecular Weight437.43 g/mol
Exact Mass436.18
IUPAC Name3-[3-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]propyl]piperidine-1-carboximidamide
SMILES[H]/N=C(\N)N1CCCC(CCCN2CCC(Cc3cc(OC)ccc3Br)C2)C1
InChIInChI=1S/C21H33BrN4O/c1-27-19-6-7-20(22)18(13-19)12-17-8-11-25(14-17)9-2-4-16-5-3-10-26(15-16)21(23)24/h6-7,13,16-17H,2-5,8-12,14-15H2,1H3,(H3,23,24)
InChIKeyXAPKJAHKIIZJAH-UHFFFAOYSA-N
XLogP3.71
TPSA65.58 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.43
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 3-[3-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]propyl]piperidine-1-carboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-[3-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]propyl]piperidin-1-yl]-2,2,2-trifluoroethanone
CID 23029604
4-[3-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]propyl]piperidine-1-carboxamide
CID 23030147
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
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
3-[3-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]propyl]-N,N-dimethylpiperidine-1-sulfonamide
CID 23029660
methyl 3-[3-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]propyl]piperidine-1-carboxylate
CID 23029234
3-[3-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]propyl]piperidine-1-carboxamide
CID 23029945
2-[4-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]piperidin-1-yl]ethanol
CID 23029899
4-[3-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]propyl]-N,N-diethylcyclohexan-1-amine
CID 23028954
4-[(2-bromo-5-methoxyphenyl)methyl]-1-[3-[4-(sulfamoylamino)cyclohexyl]propyl]piperidine
CID 23029213

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]propyl]piperidine-1-carboximidamide?
The IUPAC name of 3-[3-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]propyl]piperidine-1-carboximidamide (CID 23030012) is 3-[3-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]propyl]piperidine-1-carboximidamide.
What is the SMILES notation for 3-[3-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]propyl]piperidine-1-carboximidamide?
The canonical SMILES for 3-[3-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]propyl]piperidine-1-carboximidamide is [H]/N=C(\N)N1CCCC(CCCN2CCC(Cc3cc(OC)ccc3Br)C2)C1.
What is the InChIKey of 3-[3-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]propyl]piperidine-1-carboximidamide?
The InChIKey is XAPKJAHKIIZJAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33BrN4O/c1-27-19-6-7-20(22)18(13-19)12-17-8-11-25(14-17)9-2-4-16-5-3-10-26(15-16)21(23)24/h6-7,13,16-17H,2-5,8-12,14-15H2,1H3,(H3,23,24).
What are the key properties of 3-[3-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]propyl]piperidine-1-carboximidamide?
3-[3-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]propyl]piperidine-1-carboximidamide has a molecular weight of 437.43 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]propyl]piperidine-1-carboximidamide is sourced from PubChem (CID 23030012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).