3-[[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methyl]-N-methylbenzamide

C17H27N3O2 — CID 111489703

IUPAC3-[[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methyl]-N-methylbenzamide
SMILESCCC(CO)N1CCN(Cc2cccc(C(=O)NC)c2)CC1
InChIInChI=1S/C17H27N3O2/c1-3-16(13-21)20-9-7-19(8-10-20)12-14-5-4-6-15(11-14)17(22)18-2/h4-6,11,16,21H,3,7-10,12-13H2,1-2H3,(H,18,22)
InChIKeyZUROPFCINJUTCZ-UHFFFAOYSA-N
MW305.42 g/mol
LogP0.93
Rot. Bonds6

About 3-[[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methyl]-N-methylbenzamide

3-[[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methyl]-N-methylbenzamide (PubChem CID 111489703) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is 3-[[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methyl]-N-methylbenzamide
PubChem CID111489703
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Name3-[[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methyl]-N-methylbenzamide
SMILESCCC(CO)N1CCN(Cc2cccc(C(=O)NC)c2)CC1
InChIInChI=1S/C17H27N3O2/c1-3-16(13-21)20-9-7-19(8-10-20)12-14-5-4-6-15(11-14)17(22)18-2/h4-6,11,16,21H,3,7-10,12-13H2,1-2H3,(H,18,22)
InChIKeyZUROPFCINJUTCZ-UHFFFAOYSA-N
XLogP0.93
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-ethyl-4-methylpiperidin-1-yl)methyl]-N-methylbenzamide
CID 146131801
N-[3-(methylcarbamoyl)phenyl]-3-(pyrrolidin-1-ylmethyl)benzamide
CID 146121744
tert-butyl 4-[[3-(methylcarbamoyl)phenyl]methyl]piperazine-1-carboxylate
CID 70337311
N-butan-2-yl-3-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43918442
3-ethyl-N-methylbenzamide
CID 59115297
4-[[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methyl]benzonitrile
CID 71988686
2-[[3-(pyrrolidin-1-ylmethyl)benzoyl]amino]propanoic acid
CID 82043303
2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]butan-1-amine
CID 63340356
N-[2-(ethylamino)ethyl]-3-[(4-methylpiperazin-1-yl)methyl]benzamide;dihydrochloride
CID 119507486
3-[(4-amino-3,3-dimethylpiperidin-1-yl)methyl]-N-methylbenzamide
CID 120776448
3-[[4-(3,3-diphenylpropyl)piperazin-1-yl]methyl]-N-(1-phenylethyl)benzamide
CID 90761877
N-butan-2-yl-3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]benzamide
CID 42850796

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methyl]-N-methylbenzamide?
The IUPAC name of 3-[[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methyl]-N-methylbenzamide (CID 111489703) is 3-[[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methyl]-N-methylbenzamide.
What is the SMILES notation for 3-[[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methyl]-N-methylbenzamide?
The canonical SMILES for 3-[[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methyl]-N-methylbenzamide is CCC(CO)N1CCN(Cc2cccc(C(=O)NC)c2)CC1.
What is the InChIKey of 3-[[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methyl]-N-methylbenzamide?
The InChIKey is ZUROPFCINJUTCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-3-16(13-21)20-9-7-19(8-10-20)12-14-5-4-6-15(11-14)17(22)18-2/h4-6,11,16,21H,3,7-10,12-13H2,1-2H3,(H,18,22).
What are the key properties of 3-[[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methyl]-N-methylbenzamide?
3-[[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methyl]-N-methylbenzamide has a molecular weight of 305.42 g/mol, XLogP of 0.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methyl]-N-methylbenzamide is sourced from PubChem (CID 111489703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).