N-[4-(4-benzoylphenyl)-2,4-dimethylpentan-2-yl]-2-(4-methylpiperazin-1-yl)acetamide

C27H37N3O2 — CID 175613781

IUPACN-[4-(4-benzoylphenyl)-2,4-dimethylpentan-2-yl]-2-(4-methylpiperazin-1-yl)acetamide
SMILESCN1CCN(CC(=O)NC(C)(C)CC(C)(C)c2ccc(C(=O)c3ccccc3)cc2)CC1
InChIInChI=1S/C27H37N3O2/c1-26(2,20-27(3,4)28-24(31)19-30-17-15-29(5)16-18-30)23-13-11-22(12-14-23)25(32)21-9-7-6-8-10-21/h6-14H,15-20H2,1-5H3,(H,28,31)
InChIKeyWSQQSMTWBFWYSH-UHFFFAOYSA-N
MW435.61 g/mol
LogP3.73
Rot. Bonds8

About N-[4-(4-benzoylphenyl)-2,4-dimethylpentan-2-yl]-2-(4-methylpiperazin-1-yl)acetamide

N-[4-(4-benzoylphenyl)-2,4-dimethylpentan-2-yl]-2-(4-methylpiperazin-1-yl)acetamide (PubChem CID 175613781) has the molecular formula C27H37N3O2 and a molecular weight of 435.61 g/mol. Its IUPAC name is N-[4-(4-benzoylphenyl)-2,4-dimethylpentan-2-yl]-2-(4-methylpiperazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[4-(4-benzoylphenyl)-2,4-dimethylpentan-2-yl]-2-(4-methylpiperazin-1-yl)acetamide
PubChem CID175613781
Molecular FormulaC27H37N3O2
Molecular Weight435.61 g/mol
Exact Mass435.29
IUPAC NameN-[4-(4-benzoylphenyl)-2,4-dimethylpentan-2-yl]-2-(4-methylpiperazin-1-yl)acetamide
SMILESCN1CCN(CC(=O)NC(C)(C)CC(C)(C)c2ccc(C(=O)c3ccccc3)cc2)CC1
InChIInChI=1S/C27H37N3O2/c1-26(2,20-27(3,4)28-24(31)19-30-17-15-29(5)16-18-30)23-13-11-22(12-14-23)25(32)21-9-7-6-8-10-21/h6-14H,15-20H2,1-5H3,(H,28,31)
InChIKeyWSQQSMTWBFWYSH-UHFFFAOYSA-N
XLogP3.73
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.61
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzoic acid;1,4-dimethylpiperazine
CID 166460840
3-[2-(4-methylpiperazin-1-yl)acetyl]benzoic acid
CID 170861612
4-(2-methylbutan-2-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide
CID 144530451
N-(2-methylbutan-2-yl)-2-[4-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 30989737
4-chloro-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]benzoic acid
CID 43659200
N-(2-methylbutan-2-yl)-2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 8596502
2-pyrrolidin-1-yl-N-(2,4,4-trimethylpentan-2-yl)acetamide;hydrochloride
CID 24845344
2-methyl-3-(4-methylpiperazin-1-yl)-2-phenylpropanoic acid
CID 62270100
N'-[2-[4-(2-hydroxyethyl)piperazin-1-yl]acetyl]benzohydrazide
CID 78787526
N-(2-chlorophenyl)-2-(4-methylpiperazin-1-yl)acetamide
CID 22197633
3-(4-methylpiperazin-1-yl)-1-phenylpropan-1-one chloride
CID 21231581
2,2-dimethylpropane;diphenylmethanone
CID 159191976

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-benzoylphenyl)-2,4-dimethylpentan-2-yl]-2-(4-methylpiperazin-1-yl)acetamide?
The IUPAC name of N-[4-(4-benzoylphenyl)-2,4-dimethylpentan-2-yl]-2-(4-methylpiperazin-1-yl)acetamide (CID 175613781) is N-[4-(4-benzoylphenyl)-2,4-dimethylpentan-2-yl]-2-(4-methylpiperazin-1-yl)acetamide.
What is the SMILES notation for N-[4-(4-benzoylphenyl)-2,4-dimethylpentan-2-yl]-2-(4-methylpiperazin-1-yl)acetamide?
The canonical SMILES for N-[4-(4-benzoylphenyl)-2,4-dimethylpentan-2-yl]-2-(4-methylpiperazin-1-yl)acetamide is CN1CCN(CC(=O)NC(C)(C)CC(C)(C)c2ccc(C(=O)c3ccccc3)cc2)CC1.
What is the InChIKey of N-[4-(4-benzoylphenyl)-2,4-dimethylpentan-2-yl]-2-(4-methylpiperazin-1-yl)acetamide?
The InChIKey is WSQQSMTWBFWYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O2/c1-26(2,20-27(3,4)28-24(31)19-30-17-15-29(5)16-18-30)23-13-11-22(12-14-23)25(32)21-9-7-6-8-10-21/h6-14H,15-20H2,1-5H3,(H,28,31).
What are the key properties of N-[4-(4-benzoylphenyl)-2,4-dimethylpentan-2-yl]-2-(4-methylpiperazin-1-yl)acetamide?
N-[4-(4-benzoylphenyl)-2,4-dimethylpentan-2-yl]-2-(4-methylpiperazin-1-yl)acetamide has a molecular weight of 435.61 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-benzoylphenyl)-2,4-dimethylpentan-2-yl]-2-(4-methylpiperazin-1-yl)acetamide is sourced from PubChem (CID 175613781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).