1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-(ethylamino)butan-1-one

C23H30ClN3O — CID 25221145

IUPAC1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-(ethylamino)butan-1-one
SMILESCCNCCCC(=O)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H30ClN3O/c1-2-25-14-6-9-22(28)26-15-17-27(18-16-26)23(19-7-4-3-5-8-19)20-10-12-21(24)13-11-20/h3-5,7-8,10-13,23,25H,2,6,9,14-18H2,1H3
InChIKeyKMDYEFMJRDUJEH-UHFFFAOYSA-N
MW399.97 g/mol
LogP3.96
Rot. Bonds8

About 1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-(ethylamino)butan-1-one

1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-(ethylamino)butan-1-one (PubChem CID 25221145) has the molecular formula C23H30ClN3O and a molecular weight of 399.97 g/mol. Its IUPAC name is 1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-(ethylamino)butan-1-one.

Molecular Properties

Compound Name1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-(ethylamino)butan-1-one
PubChem CID25221145
Molecular FormulaC23H30ClN3O
Molecular Weight399.97 g/mol
Exact Mass399.21
IUPAC Name1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-(ethylamino)butan-1-one
SMILESCCNCCCC(=O)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H30ClN3O/c1-2-25-14-6-9-22(28)26-15-17-27(18-16-26)23(19-7-4-3-5-8-19)20-10-12-21(24)13-11-20/h3-5,7-8,10-13,23,25H,2,6,9,14-18H2,1H3
InChIKeyKMDYEFMJRDUJEH-UHFFFAOYSA-N
XLogP3.96
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.97
LogP ≤ 53.96
H-Bond Donors ≤ 51
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 1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-(ethylamino)butan-1-one?
The IUPAC name of 1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-(ethylamino)butan-1-one (CID 25221145) is 1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-(ethylamino)butan-1-one.
What is the SMILES notation for 1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-(ethylamino)butan-1-one?
The canonical SMILES for 1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-(ethylamino)butan-1-one is CCNCCCC(=O)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-(ethylamino)butan-1-one?
The InChIKey is KMDYEFMJRDUJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN3O/c1-2-25-14-6-9-22(28)26-15-17-27(18-16-26)23(19-7-4-3-5-8-19)20-10-12-21(24)13-11-20/h3-5,7-8,10-13,23,25H,2,6,9,14-18H2,1H3.
What are the key properties of 1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-(ethylamino)butan-1-one?
1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-(ethylamino)butan-1-one has a molecular weight of 399.97 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-(ethylamino)butan-1-one is sourced from PubChem (CID 25221145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).