N-[2-(dimethylamino)ethyl]-3-(4-hydroxybut-1-ynyl)-N,4-dimethylbenzamide

C17H24N2O2 — CID 81459793

IUPACN-[2-(dimethylamino)ethyl]-3-(4-hydroxybut-1-ynyl)-N,4-dimethylbenzamide
SMILESCc1ccc(C(=O)N(C)CCN(C)C)cc1C#CCCO
InChIInChI=1S/C17H24N2O2/c1-14-8-9-16(13-15(14)7-5-6-12-20)17(21)19(4)11-10-18(2)3/h8-9,13,20H,6,10-12H2,1-4H3
InChIKeyMZIAGKVAMHJKGH-UHFFFAOYSA-N
MW288.39 g/mol
LogP1.36
Rot. Bonds5

About N-[2-(dimethylamino)ethyl]-3-(4-hydroxybut-1-ynyl)-N,4-dimethylbenzamide

N-[2-(dimethylamino)ethyl]-3-(4-hydroxybut-1-ynyl)-N,4-dimethylbenzamide (PubChem CID 81459793) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-3-(4-hydroxybut-1-ynyl)-N,4-dimethylbenzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-3-(4-hydroxybut-1-ynyl)-N,4-dimethylbenzamide
PubChem CID81459793
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC NameN-[2-(dimethylamino)ethyl]-3-(4-hydroxybut-1-ynyl)-N,4-dimethylbenzamide
SMILESCc1ccc(C(=O)N(C)CCN(C)C)cc1C#CCCO
InChIInChI=1S/C17H24N2O2/c1-14-8-9-16(13-15(14)7-5-6-12-20)17(21)19(4)11-10-18(2)3/h8-9,13,20H,6,10-12H2,1-4H3
InChIKeyMZIAGKVAMHJKGH-UHFFFAOYSA-N
XLogP1.36
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 51.36
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-hydroxyethyl)-3-(3-hydroxyprop-1-ynyl)-N,4-dimethylbenzamide
CID 81475776
N-[2-(dimethylamino)ethyl]-3-(4-hydroxybut-1-ynyl)-N-methylbenzamide
CID 63698811
N-ethyl-3-(4-hydroxybut-1-ynyl)-4-methyl-N-(2-methylpropyl)benzamide
CID 81460684
3-(3-aminoprop-1-ynyl)-N-(2-cyanoethyl)-N,4-dimethylbenzamide
CID 81476306
N-[2-(dimethylamino)ethyl]-4-fluoro-2-(4-hydroxybut-1-ynyl)-N-methylbenzamide
CID 63699667
3-(3-aminoprop-1-ynyl)-N-(2-methoxyethyl)-N,4-dimethylbenzamide
CID 81476949
N-(2-amino-2-oxoethyl)-3-(4-hydroxybut-1-ynyl)-4-methylbenzamide
CID 81476925
N-[2-(dimethylamino)ethyl]-5-(4-hydroxybut-1-ynyl)-N-methylpyridine-3-carboxamide
CID 63698983
3-fluoro-4-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-methylsulfanylethyl)benzamide
CID 115986816
3-(3-aminoprop-1-ynyl)-N-[2-(dimethylamino)ethyl]-4-methoxy-N-methylbenzamide
CID 63699329
5-(4-hydroxybut-1-ynyl)-N-(2-hydroxyethyl)-N,2-dimethylbenzamide
CID 65311429
3-chloro-4-(4-hydroxybut-1-ynyl)-N-(3-methoxypropyl)-N-methylbenzamide
CID 81293128

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-3-(4-hydroxybut-1-ynyl)-N,4-dimethylbenzamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-3-(4-hydroxybut-1-ynyl)-N,4-dimethylbenzamide (CID 81459793) is N-[2-(dimethylamino)ethyl]-3-(4-hydroxybut-1-ynyl)-N,4-dimethylbenzamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-3-(4-hydroxybut-1-ynyl)-N,4-dimethylbenzamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-3-(4-hydroxybut-1-ynyl)-N,4-dimethylbenzamide is Cc1ccc(C(=O)N(C)CCN(C)C)cc1C#CCCO.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-3-(4-hydroxybut-1-ynyl)-N,4-dimethylbenzamide?
The InChIKey is MZIAGKVAMHJKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-14-8-9-16(13-15(14)7-5-6-12-20)17(21)19(4)11-10-18(2)3/h8-9,13,20H,6,10-12H2,1-4H3.
What are the key properties of N-[2-(dimethylamino)ethyl]-3-(4-hydroxybut-1-ynyl)-N,4-dimethylbenzamide?
N-[2-(dimethylamino)ethyl]-3-(4-hydroxybut-1-ynyl)-N,4-dimethylbenzamide has a molecular weight of 288.39 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-3-(4-hydroxybut-1-ynyl)-N,4-dimethylbenzamide is sourced from PubChem (CID 81459793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).