ethyl 4-[4-[(4-chlorobenzoyl)amino]phenyl]piperazine-1-carboxylate

C20H22ClN3O3 — CID 112984401

IUPACethyl 4-[4-[(4-chlorobenzoyl)amino]phenyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)CC1
InChIInChI=1S/C20H22ClN3O3/c1-2-27-20(26)24-13-11-23(12-14-24)18-9-7-17(8-10-18)22-19(25)15-3-5-16(21)6-4-15/h3-10H,2,11-14H2,1H3,(H,22,25)
InChIKeyJLLZJPPTMOJBND-UHFFFAOYSA-N
MW387.87 g/mol
LogP3.87
Rot. Bonds4

About ethyl 4-[4-[(4-chlorobenzoyl)amino]phenyl]piperazine-1-carboxylate

ethyl 4-[4-[(4-chlorobenzoyl)amino]phenyl]piperazine-1-carboxylate (PubChem CID 112984401) has the molecular formula C20H22ClN3O3 and a molecular weight of 387.87 g/mol. Its IUPAC name is ethyl 4-[4-[(4-chlorobenzoyl)amino]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[(4-chlorobenzoyl)amino]phenyl]piperazine-1-carboxylate
PubChem CID112984401
Molecular FormulaC20H22ClN3O3
Molecular Weight387.87 g/mol
Exact Mass387.13
IUPAC Nameethyl 4-[4-[(4-chlorobenzoyl)amino]phenyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)CC1
InChIInChI=1S/C20H22ClN3O3/c1-2-27-20(26)24-13-11-23(12-14-24)18-9-7-17(8-10-18)22-19(25)15-3-5-16(21)6-4-15/h3-10H,2,11-14H2,1H3,(H,22,25)
InChIKeyJLLZJPPTMOJBND-UHFFFAOYSA-N
XLogP3.87
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.87
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[6-[(4-chlorophenyl)carbamoyl]-3-pyridinyl]piperazine-1-carboxylate
CID 109194209
4-chloro-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]benzamide
CID 1055951
4-chloro-N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]benzamide
CID 17335383
ethyl 4-[4-[(3-methoxybenzoyl)amino]phenyl]piperazine-1-carboxylate
CID 112984389
ethyl 4-[(2R)-2-[[4-(4-chlorophenyl)piperazine-1-carbonyl]amino]propanoyl]piperazine-1-carboxylate
CID 96564180
3-chloro-N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-4-methylbenzamide
CID 4238469
ethyl 4-[6-[(4-chlorophenyl)carbamoyl]pyrimidin-4-yl]piperazine-1-carboxylate
CID 109352825
4-chloro-N-[2-[4-(4-methylpiperazin-1-yl)anilino]-2-oxoethyl]benzamide
CID 110601103
ethyl 4-[6-[(4-methylbenzoyl)amino]-3-pyridinyl]piperazine-1-carboxylate
CID 113029292
N-(4-chlorophenyl)-4-(4-hydroxypiperidin-1-yl)benzamide
CID 111331512
N-[4-(4-acetylpiperazin-1-yl)phenyl]-4-methylbenzamide
CID 1132517
N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]acetamide
CID 2994878

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(4-chlorobenzoyl)amino]phenyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-[(4-chlorobenzoyl)amino]phenyl]piperazine-1-carboxylate (CID 112984401) is ethyl 4-[4-[(4-chlorobenzoyl)amino]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[(4-chlorobenzoyl)amino]phenyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[(4-chlorobenzoyl)amino]phenyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)CC1.
What is the InChIKey of ethyl 4-[4-[(4-chlorobenzoyl)amino]phenyl]piperazine-1-carboxylate?
The InChIKey is JLLZJPPTMOJBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O3/c1-2-27-20(26)24-13-11-23(12-14-24)18-9-7-17(8-10-18)22-19(25)15-3-5-16(21)6-4-15/h3-10H,2,11-14H2,1H3,(H,22,25).
What are the key properties of ethyl 4-[4-[(4-chlorobenzoyl)amino]phenyl]piperazine-1-carboxylate?
ethyl 4-[4-[(4-chlorobenzoyl)amino]phenyl]piperazine-1-carboxylate has a molecular weight of 387.87 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(4-chlorobenzoyl)amino]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 112984401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).