4-(4-benzylpiperazin-1-yl)-N-(1H-imidazol-2-ylmethyl)butan-1-amine

C19H29N5 — CID 119111483

IUPAC4-(4-benzylpiperazin-1-yl)-N-(1H-imidazol-2-ylmethyl)butan-1-amine
SMILESc1ccc(CN2CCN(CCCCNCc3ncc[nH]3)CC2)cc1
InChIInChI=1S/C19H29N5/c1-2-6-18(7-3-1)17-24-14-12-23(13-15-24)11-5-4-8-20-16-19-21-9-10-22-19/h1-3,6-7,9-10,20H,4-5,8,11-17H2,(H,21,22)
InChIKeyCEUYHWGETFGAFY-UHFFFAOYSA-N
MW327.48 g/mol
LogP2.10
Rot. Bonds9

About 4-(4-benzylpiperazin-1-yl)-N-(1H-imidazol-2-ylmethyl)butan-1-amine

4-(4-benzylpiperazin-1-yl)-N-(1H-imidazol-2-ylmethyl)butan-1-amine (PubChem CID 119111483) has the molecular formula C19H29N5 and a molecular weight of 327.48 g/mol. Its IUPAC name is 4-(4-benzylpiperazin-1-yl)-N-(1H-imidazol-2-ylmethyl)butan-1-amine.

Molecular Properties

Compound Name4-(4-benzylpiperazin-1-yl)-N-(1H-imidazol-2-ylmethyl)butan-1-amine
PubChem CID119111483
Molecular FormulaC19H29N5
Molecular Weight327.48 g/mol
Exact Mass327.24
IUPAC Name4-(4-benzylpiperazin-1-yl)-N-(1H-imidazol-2-ylmethyl)butan-1-amine
SMILESc1ccc(CN2CCN(CCCCNCc3ncc[nH]3)CC2)cc1
InChIInChI=1S/C19H29N5/c1-2-6-18(7-3-1)17-24-14-12-23(13-15-24)11-5-4-8-20-16-19-21-9-10-22-19/h1-3,6-7,9-10,20H,4-5,8,11-17H2,(H,21,22)
InChIKeyCEUYHWGETFGAFY-UHFFFAOYSA-N
XLogP2.10
TPSA47.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.48
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-benzylpiperazin-1-yl)-N-(1H-imidazol-2-ylmethyl)butan-1-amine?
The IUPAC name of 4-(4-benzylpiperazin-1-yl)-N-(1H-imidazol-2-ylmethyl)butan-1-amine (CID 119111483) is 4-(4-benzylpiperazin-1-yl)-N-(1H-imidazol-2-ylmethyl)butan-1-amine.
What is the SMILES notation for 4-(4-benzylpiperazin-1-yl)-N-(1H-imidazol-2-ylmethyl)butan-1-amine?
The canonical SMILES for 4-(4-benzylpiperazin-1-yl)-N-(1H-imidazol-2-ylmethyl)butan-1-amine is c1ccc(CN2CCN(CCCCNCc3ncc[nH]3)CC2)cc1.
What is the InChIKey of 4-(4-benzylpiperazin-1-yl)-N-(1H-imidazol-2-ylmethyl)butan-1-amine?
The InChIKey is CEUYHWGETFGAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5/c1-2-6-18(7-3-1)17-24-14-12-23(13-15-24)11-5-4-8-20-16-19-21-9-10-22-19/h1-3,6-7,9-10,20H,4-5,8,11-17H2,(H,21,22).
What are the key properties of 4-(4-benzylpiperazin-1-yl)-N-(1H-imidazol-2-ylmethyl)butan-1-amine?
4-(4-benzylpiperazin-1-yl)-N-(1H-imidazol-2-ylmethyl)butan-1-amine has a molecular weight of 327.48 g/mol, XLogP of 2.10, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzylpiperazin-1-yl)-N-(1H-imidazol-2-ylmethyl)butan-1-amine is sourced from PubChem (CID 119111483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).