methyl 4-[(N-(4-ethylpiperazine-1-carbonyl)anilino)methyl]benzoate

C22H27N3O3 — CID 134584602

IUPACmethyl 4-[(N-(4-ethylpiperazine-1-carbonyl)anilino)methyl]benzoate
SMILESCCN1CCN(C(=O)N(Cc2ccc(C(=O)OC)cc2)c2ccccc2)CC1
InChIInChI=1S/C22H27N3O3/c1-3-23-13-15-24(16-14-23)22(27)25(20-7-5-4-6-8-20)17-18-9-11-19(12-10-18)21(26)28-2/h4-12H,3,13-17H2,1-2H3
InChIKeyYPHFHPWXMXPKMQ-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.24
Rot. Bonds5

About methyl 4-[(N-(4-ethylpiperazine-1-carbonyl)anilino)methyl]benzoate

methyl 4-[(N-(4-ethylpiperazine-1-carbonyl)anilino)methyl]benzoate (PubChem CID 134584602) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is methyl 4-[(N-(4-ethylpiperazine-1-carbonyl)anilino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(N-(4-ethylpiperazine-1-carbonyl)anilino)methyl]benzoate
PubChem CID134584602
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Namemethyl 4-[(N-(4-ethylpiperazine-1-carbonyl)anilino)methyl]benzoate
SMILESCCN1CCN(C(=O)N(Cc2ccc(C(=O)OC)cc2)c2ccccc2)CC1
InChIInChI=1S/C22H27N3O3/c1-3-23-13-15-24(16-14-23)22(27)25(20-7-5-4-6-8-20)17-18-9-11-19(12-10-18)21(26)28-2/h4-12H,3,13-17H2,1-2H3
InChIKeyYPHFHPWXMXPKMQ-UHFFFAOYSA-N
XLogP3.24
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[(N-(4,4-difluoropiperidine-1-carbonyl)anilino)methyl]benzoate
CID 134584224
N-[[4-(2-aminoacetyl)phenyl]methyl]-N-phenylazetidine-1-carboxamide;methyl 4-[[N-(azetidine-1-carbonyl)anilino]methyl]benzoate
CID 160602978
methyl 4-[(N-(4-acetyl-1,4-diazepane-1-carbonyl)anilino)methyl]benzoate;methyl 4-(anilinomethyl)benzoate
CID 159214517
methyl 4-[[3-phenyl-N-(piperidine-1-carbonyl)anilino]methyl]benzoate
CID 160695024
methyl 4-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-3-phenylanilino)methyl]benzoate
CID 140894306
N-[[4-(2-aminoacetyl)phenyl]methyl]-N-phenyl-4-pyridin-2-ylpiperazine-1-carboxamide;methyl 4-[(N-(4-pyridin-2-ylpiperazine-1-carbonyl)anilino)methyl]benzoate
CID 158212504
methyl 4-[benzyl(phenyl)carbamoyl]benzoate
CID 24819418
methyl 4-[[4-methylsulfanyl-N-(morpholine-4-carbonyl)anilino]methyl]benzoate
CID 140894821
methyl 4-[(N-(4-ethylpiperazine-1-carbonyl)-4-methoxyanilino)methyl]-3-fluorobenzoate
CID 140894210
methyl 4-[(4-methyl-N-(4-pyridin-4-ylpiperazine-1-carbonyl)anilino)methyl]benzoate
CID 118968713
4-tert-butyl-N-[[4-(hydrazinecarbonyl)phenyl]methyl]-N-phenylpiperazine-1-carboxamide
CID 134584094
tert-butyl 7-[[4-(2-aminoacetyl)phenyl]methyl-phenylcarbamoyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate;tert-butyl 7-[(4-methoxycarbonylphenyl)methyl-phenylcarbamoyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 162264719

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(N-(4-ethylpiperazine-1-carbonyl)anilino)methyl]benzoate?
The IUPAC name of methyl 4-[(N-(4-ethylpiperazine-1-carbonyl)anilino)methyl]benzoate (CID 134584602) is methyl 4-[(N-(4-ethylpiperazine-1-carbonyl)anilino)methyl]benzoate.
What is the SMILES notation for methyl 4-[(N-(4-ethylpiperazine-1-carbonyl)anilino)methyl]benzoate?
The canonical SMILES for methyl 4-[(N-(4-ethylpiperazine-1-carbonyl)anilino)methyl]benzoate is CCN1CCN(C(=O)N(Cc2ccc(C(=O)OC)cc2)c2ccccc2)CC1.
What is the InChIKey of methyl 4-[(N-(4-ethylpiperazine-1-carbonyl)anilino)methyl]benzoate?
The InChIKey is YPHFHPWXMXPKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-3-23-13-15-24(16-14-23)22(27)25(20-7-5-4-6-8-20)17-18-9-11-19(12-10-18)21(26)28-2/h4-12H,3,13-17H2,1-2H3.
What are the key properties of methyl 4-[(N-(4-ethylpiperazine-1-carbonyl)anilino)methyl]benzoate?
methyl 4-[(N-(4-ethylpiperazine-1-carbonyl)anilino)methyl]benzoate has a molecular weight of 381.48 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(N-(4-ethylpiperazine-1-carbonyl)anilino)methyl]benzoate is sourced from PubChem (CID 134584602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).