methyl 4-(4-benzylpiperazin-1-yl)-3-[(4-phenylbenzoyl)amino]benzoate;hydrochloride

C32H32ClN3O3 — CID 163326563

IUPACmethyl 4-(4-benzylpiperazin-1-yl)-3-[(4-phenylbenzoyl)amino]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(N2CCN(Cc3ccccc3)CC2)c(NC(=O)c2ccc(-c3ccccc3)cc2)c1.Cl
InChIInChI=1S/C32H31N3O3.ClH/c1-38-32(37)28-16-17-30(35-20-18-34(19-21-35)23-24-8-4-2-5-9-24)29(22-28)33-31(36)27-14-12-26(13-15-27)25-10-6-3-7-11-25;/h2-17,22H,18-21,23H2,1H3,(H,33,36);1H
InChIKeyALSXZWIVKYVGNX-UHFFFAOYSA-N
MW542.08 g/mol
LogP6.14
Rot. Bonds7

About methyl 4-(4-benzylpiperazin-1-yl)-3-[(4-phenylbenzoyl)amino]benzoate;hydrochloride

methyl 4-(4-benzylpiperazin-1-yl)-3-[(4-phenylbenzoyl)amino]benzoate;hydrochloride (PubChem CID 163326563) has the molecular formula C32H32ClN3O3 and a molecular weight of 542.08 g/mol. Its IUPAC name is methyl 4-(4-benzylpiperazin-1-yl)-3-[(4-phenylbenzoyl)amino]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-(4-benzylpiperazin-1-yl)-3-[(4-phenylbenzoyl)amino]benzoate;hydrochloride
PubChem CID163326563
Molecular FormulaC32H32ClN3O3
Molecular Weight542.08 g/mol
Exact Mass541.21
IUPAC Namemethyl 4-(4-benzylpiperazin-1-yl)-3-[(4-phenylbenzoyl)amino]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(N2CCN(Cc3ccccc3)CC2)c(NC(=O)c2ccc(-c3ccccc3)cc2)c1.Cl
InChIInChI=1S/C32H31N3O3.ClH/c1-38-32(37)28-16-17-30(35-20-18-34(19-21-35)23-24-8-4-2-5-9-24)29(22-28)33-31(36)27-14-12-26(13-15-27)25-10-6-3-7-11-25;/h2-17,22H,18-21,23H2,1H3,(H,33,36);1H
InChIKeyALSXZWIVKYVGNX-UHFFFAOYSA-N
XLogP6.14
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.08
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-benzamido-4-(4-methylpiperazin-1-yl)benzoate
CID 6457150
ethyl 4-(4-benzylpiperazin-1-yl)-3-[(4-butan-2-yloxybenzoyl)amino]benzoate
CID 43913840
methyl 4-(4-methylpiperazin-1-yl)-3-[(4-phenylbenzoyl)carbamothioylamino]benzoate
CID 17098889
ethyl 4-(4-benzylpiperazin-1-yl)-3-[(3-methyl-4-nitrobenzoyl)amino]benzoate
CID 17334084
N-[2-(4-benzylpiperazin-1-yl)-5-phenylphenyl]naphthalene-1-carboxamide
CID 11584133
methyl 4-morpholin-4-yl-3-[(4-phenylbenzoyl)carbamothioylamino]benzoate
CID 17336444
methyl 3-(1-benzofuran-2-carbonylamino)-4-(4-ethylpiperazin-1-yl)benzoate
CID 7328887
methyl 4-(4-ethylpiperazin-1-yl)-3-[(4-nitrobenzoyl)amino]benzoate
CID 7328854
methyl 3-[[4-(methoxymethyl)benzoyl]amino]-4-pyrrolidin-1-ylbenzoate
CID 51337606
N-[2-(4-benzylpiperazin-1-yl)phenyl]-4-nitrobenzamide
CID 139916933
methyl 3-[(2,6-dimethoxybenzoyl)amino]-4-(4-ethylpiperazin-1-yl)benzoate
CID 7329217
methyl 3-[(4-methoxybenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate
CID 6456963

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-benzylpiperazin-1-yl)-3-[(4-phenylbenzoyl)amino]benzoate;hydrochloride?
The IUPAC name of methyl 4-(4-benzylpiperazin-1-yl)-3-[(4-phenylbenzoyl)amino]benzoate;hydrochloride (CID 163326563) is methyl 4-(4-benzylpiperazin-1-yl)-3-[(4-phenylbenzoyl)amino]benzoate;hydrochloride.
What is the SMILES notation for methyl 4-(4-benzylpiperazin-1-yl)-3-[(4-phenylbenzoyl)amino]benzoate;hydrochloride?
The canonical SMILES for methyl 4-(4-benzylpiperazin-1-yl)-3-[(4-phenylbenzoyl)amino]benzoate;hydrochloride is COC(=O)c1ccc(N2CCN(Cc3ccccc3)CC2)c(NC(=O)c2ccc(-c3ccccc3)cc2)c1.Cl.
What is the InChIKey of methyl 4-(4-benzylpiperazin-1-yl)-3-[(4-phenylbenzoyl)amino]benzoate;hydrochloride?
The InChIKey is ALSXZWIVKYVGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N3O3.ClH/c1-38-32(37)28-16-17-30(35-20-18-34(19-21-35)23-24-8-4-2-5-9-24)29(22-28)33-31(36)27-14-12-26(13-15-27)25-10-6-3-7-11-25;/h2-17,22H,18-21,23H2,1H3,(H,33,36);1H.
What are the key properties of methyl 4-(4-benzylpiperazin-1-yl)-3-[(4-phenylbenzoyl)amino]benzoate;hydrochloride?
methyl 4-(4-benzylpiperazin-1-yl)-3-[(4-phenylbenzoyl)amino]benzoate;hydrochloride has a molecular weight of 542.08 g/mol, XLogP of 6.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-benzylpiperazin-1-yl)-3-[(4-phenylbenzoyl)amino]benzoate;hydrochloride is sourced from PubChem (CID 163326563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).