3-(4-hydroxybut-1-ynyl)-N-(1-hydroxypropan-2-yl)-4-methoxy-N-methylbenzamide

C16H21NO4 — CID 104553597

IUPAC3-(4-hydroxybut-1-ynyl)-N-(1-hydroxypropan-2-yl)-4-methoxy-N-methylbenzamide
SMILESCOc1ccc(C(=O)N(C)C(C)CO)cc1C#CCCO
InChIInChI=1S/C16H21NO4/c1-12(11-19)17(2)16(20)14-7-8-15(21-3)13(10-14)6-4-5-9-18/h7-8,10,12,18-19H,5,9,11H2,1-3H3
InChIKeyIWAIHSAIVPSOQO-UHFFFAOYSA-N
MW291.35 g/mol
LogP0.88
Rot. Bonds5

About 3-(4-hydroxybut-1-ynyl)-N-(1-hydroxypropan-2-yl)-4-methoxy-N-methylbenzamide

3-(4-hydroxybut-1-ynyl)-N-(1-hydroxypropan-2-yl)-4-methoxy-N-methylbenzamide (PubChem CID 104553597) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 3-(4-hydroxybut-1-ynyl)-N-(1-hydroxypropan-2-yl)-4-methoxy-N-methylbenzamide.

Molecular Properties

Compound Name3-(4-hydroxybut-1-ynyl)-N-(1-hydroxypropan-2-yl)-4-methoxy-N-methylbenzamide
PubChem CID104553597
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name3-(4-hydroxybut-1-ynyl)-N-(1-hydroxypropan-2-yl)-4-methoxy-N-methylbenzamide
SMILESCOc1ccc(C(=O)N(C)C(C)CO)cc1C#CCCO
InChIInChI=1S/C16H21NO4/c1-12(11-19)17(2)16(20)14-7-8-15(21-3)13(10-14)6-4-5-9-18/h7-8,10,12,18-19H,5,9,11H2,1-3H3
InChIKeyIWAIHSAIVPSOQO-UHFFFAOYSA-N
XLogP0.88
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-butan-2-yl-3-(4-hydroxybut-1-ynyl)-4-methoxy-N-methylbenzamide
CID 61034218
3-(3-aminoprop-1-ynyl)-4-methoxy-N-methyl-N-pentan-3-ylbenzamide
CID 61034469
N-(2-amino-2-oxoethyl)-3-(4-hydroxybut-1-ynyl)-4-methoxybenzamide
CID 61034072
N,N-bis(2-hydroxyethyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzamide
CID 61233776
[3-(4-hydroxybut-1-ynyl)-4-methoxyphenyl]-pyrrolidin-1-ylmethanone
CID 61033948
N-(1-cyanopropan-2-yl)-3-fluoro-4-(4-hydroxybut-1-ynyl)-N-methylbenzamide
CID 63228453
3-(3-aminoprop-1-ynyl)-4-methoxy-N-methyl-N-propylbenzamide
CID 54910570
N-(2-amino-2-oxoethyl)-N-ethyl-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzamide
CID 103103830
3-(4-hydroxybut-1-ynyl)-N-methyl-N-propan-2-ylbenzamide
CID 54922026
N-butyl-N-ethyl-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzamide
CID 61034198
1-[3-(4-bromobut-1-ynyl)-4-methoxyphenyl]ethanone
CID 170466623
3,4-dihydroxy-N-(1-hydroxypropan-2-yl)-N-methylbenzamide
CID 103956182

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxybut-1-ynyl)-N-(1-hydroxypropan-2-yl)-4-methoxy-N-methylbenzamide?
The IUPAC name of 3-(4-hydroxybut-1-ynyl)-N-(1-hydroxypropan-2-yl)-4-methoxy-N-methylbenzamide (CID 104553597) is 3-(4-hydroxybut-1-ynyl)-N-(1-hydroxypropan-2-yl)-4-methoxy-N-methylbenzamide.
What is the SMILES notation for 3-(4-hydroxybut-1-ynyl)-N-(1-hydroxypropan-2-yl)-4-methoxy-N-methylbenzamide?
The canonical SMILES for 3-(4-hydroxybut-1-ynyl)-N-(1-hydroxypropan-2-yl)-4-methoxy-N-methylbenzamide is COc1ccc(C(=O)N(C)C(C)CO)cc1C#CCCO.
What is the InChIKey of 3-(4-hydroxybut-1-ynyl)-N-(1-hydroxypropan-2-yl)-4-methoxy-N-methylbenzamide?
The InChIKey is IWAIHSAIVPSOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-12(11-19)17(2)16(20)14-7-8-15(21-3)13(10-14)6-4-5-9-18/h7-8,10,12,18-19H,5,9,11H2,1-3H3.
What are the key properties of 3-(4-hydroxybut-1-ynyl)-N-(1-hydroxypropan-2-yl)-4-methoxy-N-methylbenzamide?
3-(4-hydroxybut-1-ynyl)-N-(1-hydroxypropan-2-yl)-4-methoxy-N-methylbenzamide has a molecular weight of 291.35 g/mol, XLogP of 0.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxybut-1-ynyl)-N-(1-hydroxypropan-2-yl)-4-methoxy-N-methylbenzamide is sourced from PubChem (CID 104553597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).