4-(4-benzylpiperazin-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]butan-1-amine

C24H35N3O2 — CID 118727080

IUPAC4-(4-benzylpiperazin-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]butan-1-amine
SMILESCOc1ccc(CNCCCCN2CCN(Cc3ccccc3)CC2)cc1OC
InChIInChI=1S/C24H35N3O2/c1-28-23-11-10-22(18-24(23)29-2)19-25-12-6-7-13-26-14-16-27(17-15-26)20-21-8-4-3-5-9-21/h3-5,8-11,18,25H,6-7,12-17,19-20H2,1-2H3
InChIKeyDYKJJWRPCDXUAO-UHFFFAOYSA-N
MW397.56 g/mol
LogP3.39
Rot. Bonds11

About 4-(4-benzylpiperazin-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]butan-1-amine

4-(4-benzylpiperazin-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]butan-1-amine (PubChem CID 118727080) has the molecular formula C24H35N3O2 and a molecular weight of 397.56 g/mol. Its IUPAC name is 4-(4-benzylpiperazin-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]butan-1-amine.

Molecular Properties

Compound Name4-(4-benzylpiperazin-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]butan-1-amine
PubChem CID118727080
Molecular FormulaC24H35N3O2
Molecular Weight397.56 g/mol
Exact Mass397.27
IUPAC Name4-(4-benzylpiperazin-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]butan-1-amine
SMILESCOc1ccc(CNCCCCN2CCN(Cc3ccccc3)CC2)cc1OC
InChIInChI=1S/C24H35N3O2/c1-28-23-11-10-22(18-24(23)29-2)19-25-12-6-7-13-26-14-16-27(17-15-26)20-21-8-4-3-5-9-21/h3-5,8-11,18,25H,6-7,12-17,19-20H2,1-2H3
InChIKeyDYKJJWRPCDXUAO-UHFFFAOYSA-N
XLogP3.39
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.56
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(3,4-dimethoxyphenyl)methyl]butan-1-amine?
The IUPAC name of 4-(4-benzylpiperazin-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]butan-1-amine (CID 118727080) is 4-(4-benzylpiperazin-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]butan-1-amine.
What is the SMILES notation for 4-(4-benzylpiperazin-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]butan-1-amine?
The canonical SMILES for 4-(4-benzylpiperazin-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]butan-1-amine is COc1ccc(CNCCCCN2CCN(Cc3ccccc3)CC2)cc1OC.
What is the InChIKey of 4-(4-benzylpiperazin-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]butan-1-amine?
The InChIKey is DYKJJWRPCDXUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O2/c1-28-23-11-10-22(18-24(23)29-2)19-25-12-6-7-13-26-14-16-27(17-15-26)20-21-8-4-3-5-9-21/h3-5,8-11,18,25H,6-7,12-17,19-20H2,1-2H3.
What are the key properties of 4-(4-benzylpiperazin-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]butan-1-amine?
4-(4-benzylpiperazin-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]butan-1-amine has a molecular weight of 397.56 g/mol, XLogP of 3.39, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzylpiperazin-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]butan-1-amine is sourced from PubChem (CID 118727080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).