1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-(2-ethylbutylamino)butan-1-one

C27H38ClN3O — CID 25221261

IUPAC1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-(2-ethylbutylamino)butan-1-one
SMILESCCC(CC)CNCCCC(=O)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H38ClN3O/c1-3-22(4-2)21-29-16-8-11-26(32)30-17-19-31(20-18-30)27(23-9-6-5-7-10-23)24-12-14-25(28)15-13-24/h5-7,9-10,12-15,22,27,29H,3-4,8,11,16-21H2,1-2H3
InChIKeyANCJMIQXNPUQAE-UHFFFAOYSA-N
MW456.07 g/mol
LogP5.38
Rot. Bonds11

About 1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-(2-ethylbutylamino)butan-1-one

1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-(2-ethylbutylamino)butan-1-one (PubChem CID 25221261) has the molecular formula C27H38ClN3O and a molecular weight of 456.07 g/mol. Its IUPAC name is 1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-(2-ethylbutylamino)butan-1-one.

Molecular Properties

Compound Name1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-(2-ethylbutylamino)butan-1-one
PubChem CID25221261
Molecular FormulaC27H38ClN3O
Molecular Weight456.07 g/mol
Exact Mass455.27
IUPAC Name1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-(2-ethylbutylamino)butan-1-one
SMILESCCC(CC)CNCCCC(=O)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H38ClN3O/c1-3-22(4-2)21-29-16-8-11-26(32)30-17-19-31(20-18-30)27(23-9-6-5-7-10-23)24-12-14-25(28)15-13-24/h5-7,9-10,12-15,22,27,29H,3-4,8,11,16-21H2,1-2H3
InChIKeyANCJMIQXNPUQAE-UHFFFAOYSA-N
XLogP5.38
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.07
LogP ≤ 55.38
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-(2-ethylbutylamino)butan-1-one?
The IUPAC name of 1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-(2-ethylbutylamino)butan-1-one (CID 25221261) is 1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-(2-ethylbutylamino)butan-1-one.
What is the SMILES notation for 1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-(2-ethylbutylamino)butan-1-one?
The canonical SMILES for 1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-(2-ethylbutylamino)butan-1-one is CCC(CC)CNCCCC(=O)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-(2-ethylbutylamino)butan-1-one?
The InChIKey is ANCJMIQXNPUQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38ClN3O/c1-3-22(4-2)21-29-16-8-11-26(32)30-17-19-31(20-18-30)27(23-9-6-5-7-10-23)24-12-14-25(28)15-13-24/h5-7,9-10,12-15,22,27,29H,3-4,8,11,16-21H2,1-2H3.
What are the key properties of 1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-(2-ethylbutylamino)butan-1-one?
1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-(2-ethylbutylamino)butan-1-one has a molecular weight of 456.07 g/mol, XLogP of 5.38, 11 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-(2-ethylbutylamino)butan-1-one is sourced from PubChem (CID 25221261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).