N-[[(2S)-1,4-dioxan-2-yl]methyl]-3-(3-hydroxy-3-methylbutyl)benzamide

C17H25NO4 — CID 95861904

IUPACN-[[(2S)-1,4-dioxan-2-yl]methyl]-3-(3-hydroxy-3-methylbutyl)benzamide
SMILESCC(C)(O)CCc1cccc(C(=O)NC[C@H]2COCCO2)c1
InChIInChI=1S/C17H25NO4/c1-17(2,20)7-6-13-4-3-5-14(10-13)16(19)18-11-15-12-21-8-9-22-15/h3-5,10,15,20H,6-9,11-12H2,1-2H3,(H,18,19)/t15-/m0/s1
InChIKeySCUCVDWVPSQLJY-HNNXBMFYSA-N
MW307.39 g/mol
LogP1.54
Rot. Bonds6

About N-[[(2S)-1,4-dioxan-2-yl]methyl]-3-(3-hydroxy-3-methylbutyl)benzamide

N-[[(2S)-1,4-dioxan-2-yl]methyl]-3-(3-hydroxy-3-methylbutyl)benzamide (PubChem CID 95861904) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is N-[[(2S)-1,4-dioxan-2-yl]methyl]-3-(3-hydroxy-3-methylbutyl)benzamide.

Molecular Properties

Compound NameN-[[(2S)-1,4-dioxan-2-yl]methyl]-3-(3-hydroxy-3-methylbutyl)benzamide
PubChem CID95861904
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC NameN-[[(2S)-1,4-dioxan-2-yl]methyl]-3-(3-hydroxy-3-methylbutyl)benzamide
SMILESCC(C)(O)CCc1cccc(C(=O)NC[C@H]2COCCO2)c1
InChIInChI=1S/C17H25NO4/c1-17(2,20)7-6-13-4-3-5-14(10-13)16(19)18-11-15-12-21-8-9-22-15/h3-5,10,15,20H,6-9,11-12H2,1-2H3,(H,18,19)/t15-/m0/s1
InChIKeySCUCVDWVPSQLJY-HNNXBMFYSA-N
XLogP1.54
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-N-(1,4-dioxan-2-ylmethyl)benzamide
CID 54908965
N-(1,4-dioxan-2-ylmethyl)-3-sulfanylbenzamide
CID 107023717
3-(3-hydroxy-3-methylbutyl)-N-[2-[(3S)-oxan-3-yl]ethyl]benzamide
CID 95894673
3-[3-(1,4-dioxan-2-ylmethylcarbamoyl)phenyl]prop-2-enoic acid
CID 76907237
N-(1,4-dioxan-2-ylmethyl)-3,4-dihydroxybenzamide
CID 113358419
4-(aminomethyl)-N-(1,4-dioxan-2-ylmethyl)benzamide;hydrochloride
CID 119295756
3-(3-hydroxy-3-methylbutyl)-N-[(1S,5R,6S)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide
CID 91763791
3-(3-hydroxy-3-methylbutyl)-N-[(3S,4S)-4-morpholin-4-yloxolan-3-yl]benzamide
CID 133130454
2-(3-aminophenyl)-N-(1,4-dioxan-2-ylmethyl)acetamide
CID 55083536
3-(3-hydroxy-3-methylbutyl)-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]benzamide
CID 70763675
N-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-3-(3-hydroxy-3-methylbutyl)benzamide
CID 70788922
N-(1,4-dioxan-2-ylmethyl)-1,2,3,4-tetrahydroquinoxaline-6-carboxamide
CID 104614671

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1,4-dioxan-2-yl]methyl]-3-(3-hydroxy-3-methylbutyl)benzamide?
The IUPAC name of N-[[(2S)-1,4-dioxan-2-yl]methyl]-3-(3-hydroxy-3-methylbutyl)benzamide (CID 95861904) is N-[[(2S)-1,4-dioxan-2-yl]methyl]-3-(3-hydroxy-3-methylbutyl)benzamide.
What is the SMILES notation for N-[[(2S)-1,4-dioxan-2-yl]methyl]-3-(3-hydroxy-3-methylbutyl)benzamide?
The canonical SMILES for N-[[(2S)-1,4-dioxan-2-yl]methyl]-3-(3-hydroxy-3-methylbutyl)benzamide is CC(C)(O)CCc1cccc(C(=O)NC[C@H]2COCCO2)c1.
What is the InChIKey of N-[[(2S)-1,4-dioxan-2-yl]methyl]-3-(3-hydroxy-3-methylbutyl)benzamide?
The InChIKey is SCUCVDWVPSQLJY-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-17(2,20)7-6-13-4-3-5-14(10-13)16(19)18-11-15-12-21-8-9-22-15/h3-5,10,15,20H,6-9,11-12H2,1-2H3,(H,18,19)/t15-/m0/s1.
What are the key properties of N-[[(2S)-1,4-dioxan-2-yl]methyl]-3-(3-hydroxy-3-methylbutyl)benzamide?
N-[[(2S)-1,4-dioxan-2-yl]methyl]-3-(3-hydroxy-3-methylbutyl)benzamide has a molecular weight of 307.39 g/mol, XLogP of 1.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-1,4-dioxan-2-yl]methyl]-3-(3-hydroxy-3-methylbutyl)benzamide is sourced from PubChem (CID 95861904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).