butyl 2-[[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]amino]benzoate

C22H25Cl2N3O3 — CID 4995979

IUPACbutyl 2-[[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]amino]benzoate
SMILESCCCCOC(=O)c1ccccc1NC(=O)N1CCN(c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C22H25Cl2N3O3/c1-2-3-14-30-21(28)17-6-4-5-7-20(17)25-22(29)27-12-10-26(11-13-27)16-8-9-18(23)19(24)15-16/h4-9,15H,2-3,10-14H2,1H3,(H,25,29)
InChIKeyKVORIUMEDYZBJK-UHFFFAOYSA-N
MW450.37 g/mol
LogP5.30
Rot. Bonds6

About butyl 2-[[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]amino]benzoate

butyl 2-[[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]amino]benzoate (PubChem CID 4995979) has the molecular formula C22H25Cl2N3O3 and a molecular weight of 450.37 g/mol. Its IUPAC name is butyl 2-[[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 2-[[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]amino]benzoate
PubChem CID4995979
Molecular FormulaC22H25Cl2N3O3
Molecular Weight450.37 g/mol
Exact Mass449.13
IUPAC Namebutyl 2-[[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]amino]benzoate
SMILESCCCCOC(=O)c1ccccc1NC(=O)N1CCN(c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C22H25Cl2N3O3/c1-2-3-14-30-21(28)17-6-4-5-7-20(17)25-22(29)27-12-10-26(11-13-27)16-8-9-18(23)19(24)15-16/h4-9,15H,2-3,10-14H2,1H3,(H,25,29)
InChIKeyKVORIUMEDYZBJK-UHFFFAOYSA-N
XLogP5.30
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.37
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butyl 2-[[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]amino]benzoate 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

butyl 2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]benzoate
CID 3854777
4-(3,4-dichlorophenyl)-N-(2-methoxyphenyl)piperazine-1-carboxamide
CID 3686318
butyl 2-[(4-carbamoylpiperidine-1-carbonyl)amino]benzoate
CID 3838122
butyl 2-[[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]amino]benzoate
CID 3757261
methyl 2-[[4-(4-ethylphenyl)piperazine-1-carbonyl]amino]benzoate
CID 113112107
butyl 2-[[2-(2,5-dichloroanilino)-2-oxoacetyl]amino]benzoate
CID 108500944
butyl 2-[2-(3,4-dichlorophenyl)ethylcarbamoylamino]benzoate
CID 3404417
butyl 2-[(4-cyano-4-phenylpiperidine-1-carbonyl)amino]benzoate
CID 4987941
4-(3,4-dichlorophenyl)-N-ethylpiperazine-1-carboxamide
CID 3323200
ethyl 2-[[4-(2-methylphenyl)piperazine-1-carbonyl]amino]benzoate
CID 113111099
4-(3-chloro-4-methoxyphenyl)-N-(2-ethoxyphenyl)piperazine-1-carboxamide
CID 113113405
butyl 2-[[(Z)-2-cyano-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enoyl]amino]benzoate
CID 108856116

Frequently Asked Questions

What is the IUPAC name of butyl 2-[[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]amino]benzoate?
The IUPAC name of butyl 2-[[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]amino]benzoate (CID 4995979) is butyl 2-[[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]amino]benzoate.
What is the SMILES notation for butyl 2-[[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]amino]benzoate?
The canonical SMILES for butyl 2-[[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]amino]benzoate is CCCCOC(=O)c1ccccc1NC(=O)N1CCN(c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of butyl 2-[[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]amino]benzoate?
The InChIKey is KVORIUMEDYZBJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2N3O3/c1-2-3-14-30-21(28)17-6-4-5-7-20(17)25-22(29)27-12-10-26(11-13-27)16-8-9-18(23)19(24)15-16/h4-9,15H,2-3,10-14H2,1H3,(H,25,29).
What are the key properties of butyl 2-[[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]amino]benzoate?
butyl 2-[[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]amino]benzoate has a molecular weight of 450.37 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 4995979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).