2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-N-[3-(dimethylamino)-1,4-dioxonaphthalen-2-yl]-N-methylacetamide

C32H33ClN4O3 — CID 11387366

IUPAC2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-N-[3-(dimethylamino)-1,4-dioxonaphthalen-2-yl]-N-methylacetamide
SMILESCN(C)C1=C(N(C)C(=O)CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C32H33ClN4O3/c1-34(2)29-30(32(40)26-12-8-7-11-25(26)31(29)39)35(3)27(38)21-36-17-19-37(20-18-36)28(22-9-5-4-6-10-22)23-13-15-24(33)16-14-23/h4-16,28H,17-21H2,1-3H3
InChIKeyXPKXBOTVHHHSBY-UHFFFAOYSA-N
MW557.09 g/mol
LogP4.36
Rot. Bonds7

About 2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-N-[3-(dimethylamino)-1,4-dioxonaphthalen-2-yl]-N-methylacetamide

2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-N-[3-(dimethylamino)-1,4-dioxonaphthalen-2-yl]-N-methylacetamide (PubChem CID 11387366) has the molecular formula C32H33ClN4O3 and a molecular weight of 557.09 g/mol. Its IUPAC name is 2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-N-[3-(dimethylamino)-1,4-dioxonaphthalen-2-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-N-[3-(dimethylamino)-1,4-dioxonaphthalen-2-yl]-N-methylacetamide
PubChem CID11387366
Molecular FormulaC32H33ClN4O3
Molecular Weight557.09 g/mol
Exact Mass556.22
IUPAC Name2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-N-[3-(dimethylamino)-1,4-dioxonaphthalen-2-yl]-N-methylacetamide
SMILESCN(C)C1=C(N(C)C(=O)CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C32H33ClN4O3/c1-34(2)29-30(32(40)26-12-8-7-11-25(26)31(29)39)35(3)27(38)21-36-17-19-37(20-18-36)28(22-9-5-4-6-10-22)23-13-15-24(33)16-14-23/h4-16,28H,17-21H2,1-3H3
InChIKeyXPKXBOTVHHHSBY-UHFFFAOYSA-N
XLogP4.36
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.09
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze 2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-N-[3-(dimethylamino)-1,4-dioxonaphthalen-2-yl]-N-methylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-benzhydrylpiperazin-1-yl)-N,N-dimethylacetamide
CID 1439299
2-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]acetamide
CID 92573658
N-[(4-chlorophenyl)-phenylmethyl]-2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 45281440
2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 15143638
2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-N,N-dimethylacetamide
CID 36850979
1-[(R)-(4-chlorophenyl)-phenylmethyl]-4-propylpiperazine;1-[(4-chlorophenyl)-phenylmethyl]-4-propylpiperazine;ethane
CID 144798702
1-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methoxy]propan-2-one
CID 58692302
2-[[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methoxy]acetic acid
CID 169450832
ethyl 4-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]butanoate
CID 54551430
1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-3-(2-methylimidazol-1-yl)propan-2-one
CID 71590980
1-[(4-chlorophenyl)-phenylmethyl]-4-[(4-methylphenyl)methyl]piperazine;dihydrochloride
CID 171382098
1-(2-chloroethyl)-4-[(4-chlorophenyl)-phenylmethyl]piperazine
CID 19922955

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-N-[3-(dimethylamino)-1,4-dioxonaphthalen-2-yl]-N-methylacetamide?
The IUPAC name of 2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-N-[3-(dimethylamino)-1,4-dioxonaphthalen-2-yl]-N-methylacetamide (CID 11387366) is 2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-N-[3-(dimethylamino)-1,4-dioxonaphthalen-2-yl]-N-methylacetamide.
What is the SMILES notation for 2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-N-[3-(dimethylamino)-1,4-dioxonaphthalen-2-yl]-N-methylacetamide?
The canonical SMILES for 2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-N-[3-(dimethylamino)-1,4-dioxonaphthalen-2-yl]-N-methylacetamide is CN(C)C1=C(N(C)C(=O)CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-N-[3-(dimethylamino)-1,4-dioxonaphthalen-2-yl]-N-methylacetamide?
The InChIKey is XPKXBOTVHHHSBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClN4O3/c1-34(2)29-30(32(40)26-12-8-7-11-25(26)31(29)39)35(3)27(38)21-36-17-19-37(20-18-36)28(22-9-5-4-6-10-22)23-13-15-24(33)16-14-23/h4-16,28H,17-21H2,1-3H3.
What are the key properties of 2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-N-[3-(dimethylamino)-1,4-dioxonaphthalen-2-yl]-N-methylacetamide?
2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-N-[3-(dimethylamino)-1,4-dioxonaphthalen-2-yl]-N-methylacetamide has a molecular weight of 557.09 g/mol, XLogP of 4.36, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-N-[3-(dimethylamino)-1,4-dioxonaphthalen-2-yl]-N-methylacetamide is sourced from PubChem (CID 11387366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).