N-(3-hydroxypropyl)-2-methoxy-3-propan-2-ylbenzamide

C14H21NO3 — CID 166023698

IUPACN-(3-hydroxypropyl)-2-methoxy-3-propan-2-ylbenzamide
SMILESCOc1c(C(=O)NCCCO)cccc1C(C)C
InChIInChI=1S/C14H21NO3/c1-10(2)11-6-4-7-12(13(11)18-3)14(17)15-8-5-9-16/h4,6-7,10,16H,5,8-9H2,1-3H3,(H,15,17)
InChIKeyYFVPGPTYVYRKBX-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.93
Rot. Bonds6

About N-(3-hydroxypropyl)-2-methoxy-3-propan-2-ylbenzamide

N-(3-hydroxypropyl)-2-methoxy-3-propan-2-ylbenzamide (PubChem CID 166023698) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is N-(3-hydroxypropyl)-2-methoxy-3-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-(3-hydroxypropyl)-2-methoxy-3-propan-2-ylbenzamide
PubChem CID166023698
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC NameN-(3-hydroxypropyl)-2-methoxy-3-propan-2-ylbenzamide
SMILESCOc1c(C(=O)NCCCO)cccc1C(C)C
InChIInChI=1S/C14H21NO3/c1-10(2)11-6-4-7-12(13(11)18-3)14(17)15-8-5-9-16/h4,6-7,10,16H,5,8-9H2,1-3H3,(H,15,17)
InChIKeyYFVPGPTYVYRKBX-UHFFFAOYSA-N
XLogP1.93
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3-hydroxy-3-methylbutyl)-2-methoxy-3-propan-2-ylbenzamide
CID 166023701
N-(4-hydroxybutyl)-2,3-dimethoxybenzamide
CID 106843372
3-amino-N-(4-hydroxybutyl)-2-methoxybenzamide
CID 106840121
3-amino-N-(5-hydroxypentyl)-2-methoxybenzamide
CID 107316263
N-(3-hydroxypropyl)-2,4-dimethoxy-3-methylbenzamide
CID 98016459
N-(3-hydroxypropyl)-2-methoxy-3,5-dimethylbenzamide
CID 96661449
2-hydroxy-N-pentyl-3-propan-2-ylbenzamide
CID 70943726
N-(3-hydroxypropyl)-2-methoxy-4-propan-2-ylbenzamide
CID 98016200
N-(3-iodopropyl)-2,3-dimethoxybenzamide
CID 114504514
3-amino-2-ethoxy-N-(5-hydroxypentyl)benzamide
CID 107316231
N-(6-bromohexyl)-2,3-dimethoxybenzamide
CID 107847510
N-[3-(ethylamino)propyl]-2,3-dimethoxybenzamide
CID 43601624

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxypropyl)-2-methoxy-3-propan-2-ylbenzamide?
The IUPAC name of N-(3-hydroxypropyl)-2-methoxy-3-propan-2-ylbenzamide (CID 166023698) is N-(3-hydroxypropyl)-2-methoxy-3-propan-2-ylbenzamide.
What is the SMILES notation for N-(3-hydroxypropyl)-2-methoxy-3-propan-2-ylbenzamide?
The canonical SMILES for N-(3-hydroxypropyl)-2-methoxy-3-propan-2-ylbenzamide is COc1c(C(=O)NCCCO)cccc1C(C)C.
What is the InChIKey of N-(3-hydroxypropyl)-2-methoxy-3-propan-2-ylbenzamide?
The InChIKey is YFVPGPTYVYRKBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-10(2)11-6-4-7-12(13(11)18-3)14(17)15-8-5-9-16/h4,6-7,10,16H,5,8-9H2,1-3H3,(H,15,17).
What are the key properties of N-(3-hydroxypropyl)-2-methoxy-3-propan-2-ylbenzamide?
N-(3-hydroxypropyl)-2-methoxy-3-propan-2-ylbenzamide has a molecular weight of 251.33 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxypropyl)-2-methoxy-3-propan-2-ylbenzamide is sourced from PubChem (CID 166023698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).