3-bromo-4-(4-cyclopentylpiperazin-1-yl)benzenecarboximidamide

C16H23BrN4 — CID 82786930

IUPAC3-bromo-4-(4-cyclopentylpiperazin-1-yl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N2CCN(C3CCCC3)CC2)c(Br)c1
InChIInChI=1S/C16H23BrN4/c17-14-11-12(16(18)19)5-6-15(14)21-9-7-20(8-10-21)13-3-1-2-4-13/h5-6,11,13H,1-4,7-10H2,(H3,18,19)
InChIKeyOGKPBMYPGSPOLR-UHFFFAOYSA-N
MW351.29 g/mol
LogP2.80
Rot. Bonds3

About 3-bromo-4-(4-cyclopentylpiperazin-1-yl)benzenecarboximidamide

3-bromo-4-(4-cyclopentylpiperazin-1-yl)benzenecarboximidamide (PubChem CID 82786930) has the molecular formula C16H23BrN4 and a molecular weight of 351.29 g/mol. Its IUPAC name is 3-bromo-4-(4-cyclopentylpiperazin-1-yl)benzenecarboximidamide.

Molecular Properties

Compound Name3-bromo-4-(4-cyclopentylpiperazin-1-yl)benzenecarboximidamide
PubChem CID82786930
Molecular FormulaC16H23BrN4
Molecular Weight351.29 g/mol
Exact Mass350.11
IUPAC Name3-bromo-4-(4-cyclopentylpiperazin-1-yl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N2CCN(C3CCCC3)CC2)c(Br)c1
InChIInChI=1S/C16H23BrN4/c17-14-11-12(16(18)19)5-6-15(14)21-9-7-20(8-10-21)13-3-1-2-4-13/h5-6,11,13H,1-4,7-10H2,(H3,18,19)
InChIKeyOGKPBMYPGSPOLR-UHFFFAOYSA-N
XLogP2.80
TPSA56.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.29
LogP ≤ 52.80
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'}

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Related Compounds

3-bromo-4-(1,4-thiazepan-4-yl)benzenecarboximidamide
CID 82799956
4-bromo-2-(4-cyclopropylpiperazin-1-yl)benzenecarboximidamide
CID 114904485
3-bromo-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzenecarboximidamide
CID 82799530
3-bromo-4-(3-ethoxypiperidin-1-yl)benzenecarboximidamide
CID 82798680
3-bromo-4-(3,4-dimethoxypyrrolidin-1-yl)benzenecarboximidamide
CID 103534136
3-bromo-4-(3-ethyl-4-methylpiperazin-1-yl)benzenecarboximidamide
CID 82798888
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-bromobenzenecarboximidamide
CID 114893094
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-bromo-N'-hydroxybenzenecarboximidamide
CID 82799287
3-bromo-4-(3-propoxypiperidin-1-yl)benzenecarboximidamide
CID 82800266
3-bromo-4-(3-methoxy-4-methylpiperidin-1-yl)benzenecarboximidamide
CID 102958445
3-bromo-4-(2-propylpiperidin-1-yl)benzenecarboximidamide
CID 83055859
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzenecarboximidamide
CID 79938375

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(4-cyclopentylpiperazin-1-yl)benzenecarboximidamide?
The IUPAC name of 3-bromo-4-(4-cyclopentylpiperazin-1-yl)benzenecarboximidamide (CID 82786930) is 3-bromo-4-(4-cyclopentylpiperazin-1-yl)benzenecarboximidamide.
What is the SMILES notation for 3-bromo-4-(4-cyclopentylpiperazin-1-yl)benzenecarboximidamide?
The canonical SMILES for 3-bromo-4-(4-cyclopentylpiperazin-1-yl)benzenecarboximidamide is [H]/N=C(\N)c1ccc(N2CCN(C3CCCC3)CC2)c(Br)c1.
What is the InChIKey of 3-bromo-4-(4-cyclopentylpiperazin-1-yl)benzenecarboximidamide?
The InChIKey is OGKPBMYPGSPOLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN4/c17-14-11-12(16(18)19)5-6-15(14)21-9-7-20(8-10-21)13-3-1-2-4-13/h5-6,11,13H,1-4,7-10H2,(H3,18,19).
What are the key properties of 3-bromo-4-(4-cyclopentylpiperazin-1-yl)benzenecarboximidamide?
3-bromo-4-(4-cyclopentylpiperazin-1-yl)benzenecarboximidamide has a molecular weight of 351.29 g/mol, XLogP of 2.80, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(4-cyclopentylpiperazin-1-yl)benzenecarboximidamide is sourced from PubChem (CID 82786930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).