N-[3-(dimethylamino)propyl]-2-(4-hydroxybut-1-ynyl)-5-methylbenzamide

C17H24N2O2 — CID 81112055

IUPACN-[3-(dimethylamino)propyl]-2-(4-hydroxybut-1-ynyl)-5-methylbenzamide
SMILESCc1ccc(C#CCCO)c(C(=O)NCCCN(C)C)c1
InChIInChI=1S/C17H24N2O2/c1-14-8-9-15(7-4-5-12-20)16(13-14)17(21)18-10-6-11-19(2)3/h8-9,13,20H,5-6,10-12H2,1-3H3,(H,18,21)
InChIKeyANCNPJIIOGEQMJ-UHFFFAOYSA-N
MW288.39 g/mol
LogP1.41
Rot. Bonds6

About N-[3-(dimethylamino)propyl]-2-(4-hydroxybut-1-ynyl)-5-methylbenzamide

N-[3-(dimethylamino)propyl]-2-(4-hydroxybut-1-ynyl)-5-methylbenzamide (PubChem CID 81112055) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-2-(4-hydroxybut-1-ynyl)-5-methylbenzamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-2-(4-hydroxybut-1-ynyl)-5-methylbenzamide
PubChem CID81112055
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC NameN-[3-(dimethylamino)propyl]-2-(4-hydroxybut-1-ynyl)-5-methylbenzamide
SMILESCc1ccc(C#CCCO)c(C(=O)NCCCN(C)C)c1
InChIInChI=1S/C17H24N2O2/c1-14-8-9-15(7-4-5-12-20)16(13-14)17(21)18-10-6-11-19(2)3/h8-9,13,20H,5-6,10-12H2,1-3H3,(H,18,21)
InChIKeyANCNPJIIOGEQMJ-UHFFFAOYSA-N
XLogP1.41
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[3-(dimethylamino)propyl]-2-(4-hydroxybut-1-ynyl)-5-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-hydroxybut-1-ynyl)-5-methyl-N-(3-methylbutyl)benzamide
CID 81112469
N-(2-cyclopropylethyl)-2-(4-hydroxybut-1-ynyl)-5-methylbenzamide
CID 81111580
N-butyl-2-(4-hydroxybut-1-ynyl)-N,5-dimethylbenzamide
CID 81112825
N-(cyclobutylmethyl)-2-(4-hydroxybut-1-ynyl)-5-methylbenzamide
CID 81111564
N-[3-(dimethylamino)propyl]-2,4-dimethylbenzamide
CID 19656256
2-(4-hydroxybut-1-ynyl)-5-methyl-N,N-dipropylbenzamide
CID 81111205
N-[3-(dimethylamino)propyl]-2-(3-hydroxyprop-1-ynyl)-N,5-dimethylbenzamide
CID 81111247
N-[4-(dimethylamino)butyl]-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
CID 63796452
N-(4-amino-4-oxobutyl)-2-(3-aminoprop-1-ynyl)-5-methylbenzamide
CID 81112724
2-(4-hydroxybut-1-ynyl)-N,5-dimethyl-N-(2,2,2-trifluoroethyl)benzamide
CID 81112952
2-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-5-ylmethyl)-5-methylbenzamide
CID 81111698
N-[2-(dimethylamino)-2-oxoethyl]-2-(3-hydroxyprop-1-ynyl)-5-methylbenzamide
CID 81111802

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-2-(4-hydroxybut-1-ynyl)-5-methylbenzamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-2-(4-hydroxybut-1-ynyl)-5-methylbenzamide (CID 81112055) is N-[3-(dimethylamino)propyl]-2-(4-hydroxybut-1-ynyl)-5-methylbenzamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-2-(4-hydroxybut-1-ynyl)-5-methylbenzamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-2-(4-hydroxybut-1-ynyl)-5-methylbenzamide is Cc1ccc(C#CCCO)c(C(=O)NCCCN(C)C)c1.
What is the InChIKey of N-[3-(dimethylamino)propyl]-2-(4-hydroxybut-1-ynyl)-5-methylbenzamide?
The InChIKey is ANCNPJIIOGEQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-14-8-9-15(7-4-5-12-20)16(13-14)17(21)18-10-6-11-19(2)3/h8-9,13,20H,5-6,10-12H2,1-3H3,(H,18,21).
What are the key properties of N-[3-(dimethylamino)propyl]-2-(4-hydroxybut-1-ynyl)-5-methylbenzamide?
N-[3-(dimethylamino)propyl]-2-(4-hydroxybut-1-ynyl)-5-methylbenzamide has a molecular weight of 288.39 g/mol, XLogP of 1.41, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-2-(4-hydroxybut-1-ynyl)-5-methylbenzamide is sourced from PubChem (CID 81112055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).