4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-N-(naphthalen-2-ylmethyl)-N-propylbutan-1-amine

C28H35Cl2N3 — CID 53248348

IUPAC4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-N-(naphthalen-2-ylmethyl)-N-propylbutan-1-amine
SMILESCCCN(CCCCN1CCN(c2cccc(Cl)c2Cl)CC1)Cc1ccc2ccccc2c1
InChIInChI=1S/C28H35Cl2N3/c1-2-14-32(22-23-12-13-24-8-3-4-9-25(24)21-23)16-6-5-15-31-17-19-33(20-18-31)27-11-7-10-26(29)28(27)30/h3-4,7-13,21H,2,5-6,14-20,22H2,1H3
InChIKeyIEYDEPWJEHAEPC-UHFFFAOYSA-N
MW484.52 g/mol
LogP6.96
Rot. Bonds10

About 4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-N-(naphthalen-2-ylmethyl)-N-propylbutan-1-amine

4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-N-(naphthalen-2-ylmethyl)-N-propylbutan-1-amine (PubChem CID 53248348) has the molecular formula C28H35Cl2N3 and a molecular weight of 484.52 g/mol. Its IUPAC name is 4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-N-(naphthalen-2-ylmethyl)-N-propylbutan-1-amine.

Molecular Properties

Compound Name4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-N-(naphthalen-2-ylmethyl)-N-propylbutan-1-amine
PubChem CID53248348
Molecular FormulaC28H35Cl2N3
Molecular Weight484.52 g/mol
Exact Mass483.22
IUPAC Name4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-N-(naphthalen-2-ylmethyl)-N-propylbutan-1-amine
SMILESCCCN(CCCCN1CCN(c2cccc(Cl)c2Cl)CC1)Cc1ccc2ccccc2c1
InChIInChI=1S/C28H35Cl2N3/c1-2-14-32(22-23-12-13-24-8-3-4-9-25(24)21-23)16-6-5-15-31-17-19-33(20-18-31)27-11-7-10-26(29)28(27)30/h3-4,7-13,21H,2,5-6,14-20,22H2,1H3
InChIKeyIEYDEPWJEHAEPC-UHFFFAOYSA-N
XLogP6.96
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.52
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(2,3-dichlorophenyl)piperazin-1-yl]-N-(naphthalen-2-ylmethyl)-N-propylbutan-1-amine?
The IUPAC name of 4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-N-(naphthalen-2-ylmethyl)-N-propylbutan-1-amine (CID 53248348) is 4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-N-(naphthalen-2-ylmethyl)-N-propylbutan-1-amine.
What is the SMILES notation for 4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-N-(naphthalen-2-ylmethyl)-N-propylbutan-1-amine?
The canonical SMILES for 4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-N-(naphthalen-2-ylmethyl)-N-propylbutan-1-amine is CCCN(CCCCN1CCN(c2cccc(Cl)c2Cl)CC1)Cc1ccc2ccccc2c1.
What is the InChIKey of 4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-N-(naphthalen-2-ylmethyl)-N-propylbutan-1-amine?
The InChIKey is IEYDEPWJEHAEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35Cl2N3/c1-2-14-32(22-23-12-13-24-8-3-4-9-25(24)21-23)16-6-5-15-31-17-19-33(20-18-31)27-11-7-10-26(29)28(27)30/h3-4,7-13,21H,2,5-6,14-20,22H2,1H3.
What are the key properties of 4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-N-(naphthalen-2-ylmethyl)-N-propylbutan-1-amine?
4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-N-(naphthalen-2-ylmethyl)-N-propylbutan-1-amine has a molecular weight of 484.52 g/mol, XLogP of 6.96, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-N-(naphthalen-2-ylmethyl)-N-propylbutan-1-amine is sourced from PubChem (CID 53248348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).