3-(3-hydroxy-3-methylbutyl)-N-[(3R)-3-(4-methylpiperazin-1-yl)butyl]benzamide

C21H35N3O2 — CID 95872723

IUPAC3-(3-hydroxy-3-methylbutyl)-N-[(3R)-3-(4-methylpiperazin-1-yl)butyl]benzamide
SMILESC[C@H](CCNC(=O)c1cccc(CCC(C)(C)O)c1)N1CCN(C)CC1
InChIInChI=1S/C21H35N3O2/c1-17(24-14-12-23(4)13-15-24)9-11-22-20(25)19-7-5-6-18(16-19)8-10-21(2,3)26/h5-7,16-17,26H,8-15H2,1-4H3,(H,22,25)/t17-/m1/s1
InChIKeyZGEGGALCEMEDCN-QGZVFWFLSA-N
MW361.53 g/mol
LogP2.15
Rot. Bonds8

About 3-(3-hydroxy-3-methylbutyl)-N-[(3R)-3-(4-methylpiperazin-1-yl)butyl]benzamide

3-(3-hydroxy-3-methylbutyl)-N-[(3R)-3-(4-methylpiperazin-1-yl)butyl]benzamide (PubChem CID 95872723) has the molecular formula C21H35N3O2 and a molecular weight of 361.53 g/mol. Its IUPAC name is 3-(3-hydroxy-3-methylbutyl)-N-[(3R)-3-(4-methylpiperazin-1-yl)butyl]benzamide.

Molecular Properties

Compound Name3-(3-hydroxy-3-methylbutyl)-N-[(3R)-3-(4-methylpiperazin-1-yl)butyl]benzamide
PubChem CID95872723
Molecular FormulaC21H35N3O2
Molecular Weight361.53 g/mol
Exact Mass361.27
IUPAC Name3-(3-hydroxy-3-methylbutyl)-N-[(3R)-3-(4-methylpiperazin-1-yl)butyl]benzamide
SMILESC[C@H](CCNC(=O)c1cccc(CCC(C)(C)O)c1)N1CCN(C)CC1
InChIInChI=1S/C21H35N3O2/c1-17(24-14-12-23(4)13-15-24)9-11-22-20(25)19-7-5-6-18(16-19)8-10-21(2,3)26/h5-7,16-17,26H,8-15H2,1-4H3,(H,22,25)/t17-/m1/s1
InChIKeyZGEGGALCEMEDCN-QGZVFWFLSA-N
XLogP2.15
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-3-(3-hydroxy-3-methylbutyl)benzamide
CID 70788922
3-(3-hydroxy-3-methylbutyl)-N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]benzamide
CID 95896352
3-(3-hydroxy-3-methylbutyl)-N-[3-[(3S)-3-hydroxypiperidin-1-yl]propyl]benzamide
CID 95873193
3-(3-hydroxy-3-methylbutyl)-N-[(3S,4S)-4-hydroxy-1-propan-2-ylpyrrolidin-3-yl]benzamide
CID 70719123
N-(3-aminobutyl)-3-[(4-methylpiperazin-1-yl)methyl]benzamide;dihydrochloride
CID 119497673
N-[(2S)-1-amino-1-oxopropan-2-yl]-3-(3-hydroxy-3-methylbutyl)benzamide
CID 70719311
3-(3-hydroxy-3-methylbutyl)-N-[(1R)-1-(2-hydroxyphenyl)ethyl]benzamide
CID 95873504
5-hydroxy-N-[(3S)-3-(4-methylpiperazin-1-yl)butyl]pyridine-3-carboxamide
CID 125443479
3-(3-hydroxy-3-methylbutyl)-N-[(3R)-1-methyl-6-oxopiperidin-3-yl]benzamide
CID 95894196
3-(3-hydroxy-3-methylbutyl)-N-[(3S)-1-methyl-6-oxopiperidin-3-yl]benzamide
CID 95894197
N-(3-methylbutyl)-3-(4-methylpiperazine-1-carbonyl)benzamide
CID 109053540
4-(3-hydroxy-3-methylbutyl)-N-[(2R)-2-pyrrolidin-1-ylpropyl]benzamide
CID 95860893

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxy-3-methylbutyl)-N-[(3R)-3-(4-methylpiperazin-1-yl)butyl]benzamide?
The IUPAC name of 3-(3-hydroxy-3-methylbutyl)-N-[(3R)-3-(4-methylpiperazin-1-yl)butyl]benzamide (CID 95872723) is 3-(3-hydroxy-3-methylbutyl)-N-[(3R)-3-(4-methylpiperazin-1-yl)butyl]benzamide.
What is the SMILES notation for 3-(3-hydroxy-3-methylbutyl)-N-[(3R)-3-(4-methylpiperazin-1-yl)butyl]benzamide?
The canonical SMILES for 3-(3-hydroxy-3-methylbutyl)-N-[(3R)-3-(4-methylpiperazin-1-yl)butyl]benzamide is C[C@H](CCNC(=O)c1cccc(CCC(C)(C)O)c1)N1CCN(C)CC1.
What is the InChIKey of 3-(3-hydroxy-3-methylbutyl)-N-[(3R)-3-(4-methylpiperazin-1-yl)butyl]benzamide?
The InChIKey is ZGEGGALCEMEDCN-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H35N3O2/c1-17(24-14-12-23(4)13-15-24)9-11-22-20(25)19-7-5-6-18(16-19)8-10-21(2,3)26/h5-7,16-17,26H,8-15H2,1-4H3,(H,22,25)/t17-/m1/s1.
What are the key properties of 3-(3-hydroxy-3-methylbutyl)-N-[(3R)-3-(4-methylpiperazin-1-yl)butyl]benzamide?
3-(3-hydroxy-3-methylbutyl)-N-[(3R)-3-(4-methylpiperazin-1-yl)butyl]benzamide has a molecular weight of 361.53 g/mol, XLogP of 2.15, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxy-3-methylbutyl)-N-[(3R)-3-(4-methylpiperazin-1-yl)butyl]benzamide is sourced from PubChem (CID 95872723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).