5-benzamido-N-benzyl-2-[4-(4-chlorobenzoyl)piperazin-1-yl]-N-methylbenzamide

C33H31ClN4O3 — CID 42673473

IUPAC5-benzamido-N-benzyl-2-[4-(4-chlorobenzoyl)piperazin-1-yl]-N-methylbenzamide
SMILESCN(Cc1ccccc1)C(=O)c1cc(NC(=O)c2ccccc2)ccc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C33H31ClN4O3/c1-36(23-24-8-4-2-5-9-24)33(41)29-22-28(35-31(39)25-10-6-3-7-11-25)16-17-30(29)37-18-20-38(21-19-37)32(40)26-12-14-27(34)15-13-26/h2-17,22H,18-21,23H2,1H3,(H,35,39)
InChIKeyCVLAIKNYRLEWNI-UHFFFAOYSA-N
MW567.09 g/mol
LogP5.83
Rot. Bonds7

About 5-benzamido-N-benzyl-2-[4-(4-chlorobenzoyl)piperazin-1-yl]-N-methylbenzamide

5-benzamido-N-benzyl-2-[4-(4-chlorobenzoyl)piperazin-1-yl]-N-methylbenzamide (PubChem CID 42673473) has the molecular formula C33H31ClN4O3 and a molecular weight of 567.09 g/mol. Its IUPAC name is 5-benzamido-N-benzyl-2-[4-(4-chlorobenzoyl)piperazin-1-yl]-N-methylbenzamide.

Molecular Properties

Compound Name5-benzamido-N-benzyl-2-[4-(4-chlorobenzoyl)piperazin-1-yl]-N-methylbenzamide
PubChem CID42673473
Molecular FormulaC33H31ClN4O3
Molecular Weight567.09 g/mol
Exact Mass566.21
IUPAC Name5-benzamido-N-benzyl-2-[4-(4-chlorobenzoyl)piperazin-1-yl]-N-methylbenzamide
SMILESCN(Cc1ccccc1)C(=O)c1cc(NC(=O)c2ccccc2)ccc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C33H31ClN4O3/c1-36(23-24-8-4-2-5-9-24)33(41)29-22-28(35-31(39)25-10-6-3-7-11-25)16-17-30(29)37-18-20-38(21-19-37)32(40)26-12-14-27(34)15-13-26/h2-17,22H,18-21,23H2,1H3,(H,35,39)
InChIKeyCVLAIKNYRLEWNI-UHFFFAOYSA-N
XLogP5.83
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.09
LogP ≤ 55.83
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

N-[3-[benzyl(methyl)carbamoyl]-4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 42822176
N-benzyl-2-[4-(4-methoxybenzoyl)piperazin-1-yl]-N-methyl-5-(propanoylamino)benzamide
CID 42673175
5-benzamido-N-benzyl-N-methyl-2-[4-[(2R)-2-phenylbutanoyl]-1,4-diazepan-1-yl]benzamide
CID 98337892
4-[2-[benzyl(methyl)carbamoyl]-4-[(4-methylbenzoyl)amino]phenyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 83283626
N-[3-[benzyl(methyl)carbamoyl]-4-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]phenyl]thiophene-2-carboxamide
CID 42675329
4-[2-[benzyl(methyl)carbamoyl]-4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-N-(3-methylphenyl)piperazine-1-carboxamide
CID 42673346
N-[3-[benzyl(methyl)carbamoyl]-4-[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 98232532
5-[(2-chlorobenzoyl)amino]-2-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-N,N-diethylbenzamide
CID 42676112
N-[3-[benzyl(methyl)carbamoyl]-4-[4-(cyclopentanecarbonyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 42673232
N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-2,4-dichlorobenzamide
CID 3338645
4-chloro-N-[4-[4-[(2R)-2-phenylbutanoyl]piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzamide
CID 98338176
4-[2-[benzyl(methyl)carbamoyl]-4-(thiophene-2-carbonylamino)phenyl]-N-tert-butylpiperazine-1-carboxamide
CID 42673301

Frequently Asked Questions

What is the IUPAC name of 5-benzamido-N-benzyl-2-[4-(4-chlorobenzoyl)piperazin-1-yl]-N-methylbenzamide?
The IUPAC name of 5-benzamido-N-benzyl-2-[4-(4-chlorobenzoyl)piperazin-1-yl]-N-methylbenzamide (CID 42673473) is 5-benzamido-N-benzyl-2-[4-(4-chlorobenzoyl)piperazin-1-yl]-N-methylbenzamide.
What is the SMILES notation for 5-benzamido-N-benzyl-2-[4-(4-chlorobenzoyl)piperazin-1-yl]-N-methylbenzamide?
The canonical SMILES for 5-benzamido-N-benzyl-2-[4-(4-chlorobenzoyl)piperazin-1-yl]-N-methylbenzamide is CN(Cc1ccccc1)C(=O)c1cc(NC(=O)c2ccccc2)ccc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 5-benzamido-N-benzyl-2-[4-(4-chlorobenzoyl)piperazin-1-yl]-N-methylbenzamide?
The InChIKey is CVLAIKNYRLEWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31ClN4O3/c1-36(23-24-8-4-2-5-9-24)33(41)29-22-28(35-31(39)25-10-6-3-7-11-25)16-17-30(29)37-18-20-38(21-19-37)32(40)26-12-14-27(34)15-13-26/h2-17,22H,18-21,23H2,1H3,(H,35,39).
What are the key properties of 5-benzamido-N-benzyl-2-[4-(4-chlorobenzoyl)piperazin-1-yl]-N-methylbenzamide?
5-benzamido-N-benzyl-2-[4-(4-chlorobenzoyl)piperazin-1-yl]-N-methylbenzamide has a molecular weight of 567.09 g/mol, XLogP of 5.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzamido-N-benzyl-2-[4-(4-chlorobenzoyl)piperazin-1-yl]-N-methylbenzamide is sourced from PubChem (CID 42673473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).