N-butyl-N-ethyl-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzamide

C17H23NO3 — CID 61034198

IUPACN-butyl-N-ethyl-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzamide
SMILESCCCCN(CC)C(=O)c1ccc(OC)c(C#CCO)c1
InChIInChI=1S/C17H23NO3/c1-4-6-11-18(5-2)17(20)15-9-10-16(21-3)14(13-15)8-7-12-19/h9-10,13,19H,4-6,11-12H2,1-3H3
InChIKeySMBQURIGZQJCJE-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.30
Rot. Bonds6

About N-butyl-N-ethyl-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzamide

N-butyl-N-ethyl-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzamide (PubChem CID 61034198) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is N-butyl-N-ethyl-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzamide.

Molecular Properties

Compound NameN-butyl-N-ethyl-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzamide
PubChem CID61034198
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC NameN-butyl-N-ethyl-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzamide
SMILESCCCCN(CC)C(=O)c1ccc(OC)c(C#CCO)c1
InChIInChI=1S/C17H23NO3/c1-4-6-11-18(5-2)17(20)15-9-10-16(21-3)14(13-15)8-7-12-19/h9-10,13,19H,4-6,11-12H2,1-3H3
InChIKeySMBQURIGZQJCJE-UHFFFAOYSA-N
XLogP2.30
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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

N-(2-amino-2-oxoethyl)-N-ethyl-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzamide
CID 103103830
N,N-bis(2-hydroxyethyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzamide
CID 61233776
3-bromo-N-butyl-N-ethyl-4-methoxybenzamide
CID 60667723
3-(3-hydroxyprop-1-ynyl)-4-methoxybenzamide
CID 61034076
N,N-dibutyl-4-(3-hydroxyprop-1-ynyl)benzamide
CID 60816084
3-(3-aminoprop-1-ynyl)-4-methoxy-N-methyl-N-propylbenzamide
CID 54910570
N-(3-aminopropyl)-N-ethyl-3,4-dimethoxybenzamide
CID 43319202
N-butyl-3-(tert-butylsulfamoyl)-N-ethyl-4-methoxybenzamide
CID 51166061
3-bromo-N-ethyl-4-methoxy-N-propylbenzamide
CID 60738275
3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-[2-(methylamino)-2-oxoethyl]benzamide
CID 61034206
3-(3-aminoprop-1-ynyl)-N-[2-(dimethylamino)ethyl]-4-methoxy-N-methylbenzamide
CID 63699329
N-butan-2-yl-3-(4-hydroxybut-1-ynyl)-4-methoxy-N-methylbenzamide
CID 61034218

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-ethyl-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzamide?
The IUPAC name of N-butyl-N-ethyl-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzamide (CID 61034198) is N-butyl-N-ethyl-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzamide.
What is the SMILES notation for N-butyl-N-ethyl-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzamide?
The canonical SMILES for N-butyl-N-ethyl-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzamide is CCCCN(CC)C(=O)c1ccc(OC)c(C#CCO)c1.
What is the InChIKey of N-butyl-N-ethyl-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzamide?
The InChIKey is SMBQURIGZQJCJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-4-6-11-18(5-2)17(20)15-9-10-16(21-3)14(13-15)8-7-12-19/h9-10,13,19H,4-6,11-12H2,1-3H3.
What are the key properties of N-butyl-N-ethyl-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzamide?
N-butyl-N-ethyl-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzamide has a molecular weight of 289.38 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-ethyl-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzamide is sourced from PubChem (CID 61034198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).