4-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide

C30H36ClN3O — CID 164916990

IUPAC4-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide
SMILESCCc1cccc(N2CCN(CCC(C(=O)N(C)C)(c3ccccc3)c3ccccc3)CC2)c1Cl
InChIInChI=1S/C30H36ClN3O/c1-4-24-12-11-17-27(28(24)31)34-22-20-33(21-23-34)19-18-30(29(35)32(2)3,25-13-7-5-8-14-25)26-15-9-6-10-16-26/h5-17H,4,18-23H2,1-3H3
InChIKeyVJKSHVBEJFBNJR-UHFFFAOYSA-N
MW490.09 g/mol
LogP5.49
Rot. Bonds8

About 4-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide

4-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide (PubChem CID 164916990) has the molecular formula C30H36ClN3O and a molecular weight of 490.09 g/mol. Its IUPAC name is 4-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide.

Molecular Properties

Compound Name4-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide
PubChem CID164916990
Molecular FormulaC30H36ClN3O
Molecular Weight490.09 g/mol
Exact Mass489.25
IUPAC Name4-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide
SMILESCCc1cccc(N2CCN(CCC(C(=O)N(C)C)(c3ccccc3)c3ccccc3)CC2)c1Cl
InChIInChI=1S/C30H36ClN3O/c1-4-24-12-11-17-27(28(24)31)34-22-20-33(21-23-34)19-18-30(29(35)32(2)3,25-13-7-5-8-14-25)26-15-9-6-10-16-26/h5-17H,4,18-23H2,1-3H3
InChIKeyVJKSHVBEJFBNJR-UHFFFAOYSA-N
XLogP5.49
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.09
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide?
The IUPAC name of 4-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide (CID 164916990) is 4-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide.
What is the SMILES notation for 4-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide?
The canonical SMILES for 4-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide is CCc1cccc(N2CCN(CCC(C(=O)N(C)C)(c3ccccc3)c3ccccc3)CC2)c1Cl.
What is the InChIKey of 4-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide?
The InChIKey is VJKSHVBEJFBNJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClN3O/c1-4-24-12-11-17-27(28(24)31)34-22-20-33(21-23-34)19-18-30(29(35)32(2)3,25-13-7-5-8-14-25)26-15-9-6-10-16-26/h5-17H,4,18-23H2,1-3H3.
What are the key properties of 4-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide?
4-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide has a molecular weight of 490.09 g/mol, XLogP of 5.49, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide is sourced from PubChem (CID 164916990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).