N-[1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide

C24H31N3O2 — CID 4801675

IUPACN-[1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(C(=O)N2CCN(Cc3ccccc3)CC2)C(C)C)cc1
InChIInChI=1S/C24H31N3O2/c1-18(2)22(25-23(28)21-11-9-19(3)10-12-21)24(29)27-15-13-26(14-16-27)17-20-7-5-4-6-8-20/h4-12,18,22H,13-17H2,1-3H3,(H,25,28)
InChIKeyUALHWMJLBFVRRW-UHFFFAOYSA-N
MW393.53 g/mol
LogP3.09
Rot. Bonds6

About N-[1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide

N-[1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide (PubChem CID 4801675) has the molecular formula C24H31N3O2 and a molecular weight of 393.53 g/mol. Its IUPAC name is N-[1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
PubChem CID4801675
Molecular FormulaC24H31N3O2
Molecular Weight393.53 g/mol
Exact Mass393.24
IUPAC NameN-[1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(C(=O)N2CCN(Cc3ccccc3)CC2)C(C)C)cc1
InChIInChI=1S/C24H31N3O2/c1-18(2)22(25-23(28)21-11-9-19(3)10-12-21)24(29)27-15-13-26(14-16-27)17-20-7-5-4-6-8-20/h4-12,18,22H,13-17H2,1-3H3,(H,25,28)
InChIKeyUALHWMJLBFVRRW-UHFFFAOYSA-N
XLogP3.09
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 22016527
N-[1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 46523708
4-methyl-N-[3-methyl-1-[4-(2-methylpropanoyl)piperazin-1-yl]-1-oxobutan-2-yl]benzamide
CID 18159891
N-[3-methyl-1-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-1-oxobutan-2-yl]furan-2-carboxamide
CID 43042153
4-fluoro-N-[(2S)-3-methyl-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1-oxobutan-2-yl]benzamide
CID 9162523
N-[1-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 55495370
N-[(2R)-1-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 30688869
N-[1-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 55551043
2-methyl-N-[(2S)-3-methyl-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]butan-2-yl]benzamide
CID 9226292
1-[1-(4-benzyl-1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]-3-phenylurea
CID 55461022
(2S)-3-methyl-2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]butanoic acid
CID 119359444
N-[(2S)-1-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55942986

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide?
The IUPAC name of N-[1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide (CID 4801675) is N-[1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide.
What is the SMILES notation for N-[1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide?
The canonical SMILES for N-[1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide is Cc1ccc(C(=O)NC(C(=O)N2CCN(Cc3ccccc3)CC2)C(C)C)cc1.
What is the InChIKey of N-[1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide?
The InChIKey is UALHWMJLBFVRRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O2/c1-18(2)22(25-23(28)21-11-9-19(3)10-12-21)24(29)27-15-13-26(14-16-27)17-20-7-5-4-6-8-20/h4-12,18,22H,13-17H2,1-3H3,(H,25,28).
What are the key properties of N-[1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide?
N-[1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide has a molecular weight of 393.53 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide is sourced from PubChem (CID 4801675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).