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

C17H23NO3 — CID 61034218

IUPACN-butan-2-yl-3-(4-hydroxybut-1-ynyl)-4-methoxy-N-methylbenzamide
SMILESCCC(C)N(C)C(=O)c1ccc(OC)c(C#CCCO)c1
InChIInChI=1S/C17H23NO3/c1-5-13(2)18(3)17(20)15-9-10-16(21-4)14(12-15)8-6-7-11-19/h9-10,12-13,19H,5,7,11H2,1-4H3
InChIKeySREGLRMUJKUMEH-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.30
Rot. Bonds5

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

N-butan-2-yl-3-(4-hydroxybut-1-ynyl)-4-methoxy-N-methylbenzamide (PubChem CID 61034218) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is N-butan-2-yl-3-(4-hydroxybut-1-ynyl)-4-methoxy-N-methylbenzamide.

Molecular Properties

Compound NameN-butan-2-yl-3-(4-hydroxybut-1-ynyl)-4-methoxy-N-methylbenzamide
PubChem CID61034218
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC NameN-butan-2-yl-3-(4-hydroxybut-1-ynyl)-4-methoxy-N-methylbenzamide
SMILESCCC(C)N(C)C(=O)c1ccc(OC)c(C#CCCO)c1
InChIInChI=1S/C17H23NO3/c1-5-13(2)18(3)17(20)15-9-10-16(21-4)14(12-15)8-6-7-11-19/h9-10,12-13,19H,5,7,11H2,1-4H3
InChIKeySREGLRMUJKUMEH-UHFFFAOYSA-N
XLogP2.30
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-hydroxybut-1-ynyl)-N-(1-hydroxypropan-2-yl)-4-methoxy-N-methylbenzamide
CID 104553597
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
3-bromo-N-butan-2-yl-4-methoxy-N-methylbenzamide
CID 61025993
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
N-butan-2-yl-3-methoxy-N-methyl-4-(3-methylbutoxy)benzamide
CID 75872470
N-butan-2-yl-3-(4-hydroxybut-1-ynyl)-N-methylpyridine-4-carboxamide
CID 66483431
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
N-butan-2-yl-3-(3-hydroxyprop-1-ynyl)-N-methylbenzamide
CID 54922346

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-(4-hydroxybut-1-ynyl)-4-methoxy-N-methylbenzamide?
The IUPAC name of N-butan-2-yl-3-(4-hydroxybut-1-ynyl)-4-methoxy-N-methylbenzamide (CID 61034218) is N-butan-2-yl-3-(4-hydroxybut-1-ynyl)-4-methoxy-N-methylbenzamide.
What is the SMILES notation for N-butan-2-yl-3-(4-hydroxybut-1-ynyl)-4-methoxy-N-methylbenzamide?
The canonical SMILES for N-butan-2-yl-3-(4-hydroxybut-1-ynyl)-4-methoxy-N-methylbenzamide is CCC(C)N(C)C(=O)c1ccc(OC)c(C#CCCO)c1.
What is the InChIKey of N-butan-2-yl-3-(4-hydroxybut-1-ynyl)-4-methoxy-N-methylbenzamide?
The InChIKey is SREGLRMUJKUMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-5-13(2)18(3)17(20)15-9-10-16(21-4)14(12-15)8-6-7-11-19/h9-10,12-13,19H,5,7,11H2,1-4H3.
What are the key properties of N-butan-2-yl-3-(4-hydroxybut-1-ynyl)-4-methoxy-N-methylbenzamide?
N-butan-2-yl-3-(4-hydroxybut-1-ynyl)-4-methoxy-N-methylbenzamide has a molecular weight of 289.38 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-(4-hydroxybut-1-ynyl)-4-methoxy-N-methylbenzamide is sourced from PubChem (CID 61034218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).