N-cyclopropyl-3-[6-(dimethylamino)-6-oxohex-1-ynyl]benzamide

C18H22N2O2 — CID 11150685

IUPACN-cyclopropyl-3-[6-(dimethylamino)-6-oxohex-1-ynyl]benzamide
SMILESCN(C)C(=O)CCCC#Cc1cccc(C(=O)NC2CC2)c1
InChIInChI=1S/C18H22N2O2/c1-20(2)17(21)10-5-3-4-7-14-8-6-9-15(13-14)18(22)19-16-11-12-16/h6,8-9,13,16H,3,5,10-12H2,1-2H3,(H,19,22)
InChIKeyCBEMDGNSTFEFRH-UHFFFAOYSA-N
MW298.39 g/mol
LogP2.19
Rot. Bonds5

About N-cyclopropyl-3-[6-(dimethylamino)-6-oxohex-1-ynyl]benzamide

N-cyclopropyl-3-[6-(dimethylamino)-6-oxohex-1-ynyl]benzamide (PubChem CID 11150685) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is N-cyclopropyl-3-[6-(dimethylamino)-6-oxohex-1-ynyl]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-3-[6-(dimethylamino)-6-oxohex-1-ynyl]benzamide
PubChem CID11150685
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC NameN-cyclopropyl-3-[6-(dimethylamino)-6-oxohex-1-ynyl]benzamide
SMILESCN(C)C(=O)CCCC#Cc1cccc(C(=O)NC2CC2)c1
InChIInChI=1S/C18H22N2O2/c1-20(2)17(21)10-5-3-4-7-14-8-6-9-15(13-14)18(22)19-16-11-12-16/h6,8-9,13,16H,3,5,10-12H2,1-2H3,(H,19,22)
InChIKeyCBEMDGNSTFEFRH-UHFFFAOYSA-N
XLogP2.19
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3-aminoprop-1-ynyl)-N-cyclopropylbenzamide
CID 60821167
3-(4-hydroxybut-1-ynyl)-N-(1-methylpiperidin-4-yl)benzamide
CID 60817013
methyl 2-[[3-[6-(dimethylamino)-6-oxohex-1-ynyl]benzoyl]amino]-3-nitrosopropanoate
CID 138465418
3-(3-aminoprop-1-ynyl)-N-cyclopentylbenzamide
CID 60821489
N-cyclopropyl-3-[6-(dimethylamino)-6-oxohex-1-ynyl]benzamide;3-[7-(dimethylamino)-7-oxohept-1-ynyl]-N-(1-hydroxypropan-2-yl)benzamide;3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]-N-(2-fluoroethyl)benzamide;3-[6-(dimethylamino)-6-oxohex-1-ynyl]benzoic acid;3-[6-(dimethylamino)-6-oxohex-1-ynyl]-N-(2-fluoroethyl)benzamide;3-[6-(dimethylamino)-6-oxohex-1-ynyl]-N-(1-hydroxypropan-2-yl)benzamide;3-[5-(dimethylamino)-5-oxopent-1-ynyl]-N-(1-hydroxypropan-2-yl)benzamide;ethyl 3-[6-(dimethylamino)-6-oxohex-1-ynyl]benzoate;N-(1-hydroxypropan-2-yl)-3-[6-(methylamino)-6-oxohex-1-ynyl]benzamide
CID 161072670
N-(2,3-dimethylcyclopentyl)-3-(4-hydroxybut-1-ynyl)benzamide
CID 64921078
3-N-cyclopropyl-1-N-[3-(dimethylamino)propyl]benzene-1,3-dicarboxamide
CID 109050681
N-[2-[cyclopropyl(methyl)amino]ethyl]-3-(3-hydroxyprop-1-ynyl)benzamide
CID 62978206
3-(4-carboxybut-1-ynyl)benzoic acid
CID 11031303
N-(2-cyclopentylethyl)-3-(4-hydroxybut-1-ynyl)benzamide
CID 60920511
N-(2-oxoethyl)-3-(6-oxo-6-pyrrolidin-1-ylhex-1-ynyl)benzamide
CID 138465642
N-(3-ethoxypropyl)-3-(3-hydroxyprop-1-ynyl)benzamide
CID 60816695

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-[6-(dimethylamino)-6-oxohex-1-ynyl]benzamide?
The IUPAC name of N-cyclopropyl-3-[6-(dimethylamino)-6-oxohex-1-ynyl]benzamide (CID 11150685) is N-cyclopropyl-3-[6-(dimethylamino)-6-oxohex-1-ynyl]benzamide.
What is the SMILES notation for N-cyclopropyl-3-[6-(dimethylamino)-6-oxohex-1-ynyl]benzamide?
The canonical SMILES for N-cyclopropyl-3-[6-(dimethylamino)-6-oxohex-1-ynyl]benzamide is CN(C)C(=O)CCCC#Cc1cccc(C(=O)NC2CC2)c1.
What is the InChIKey of N-cyclopropyl-3-[6-(dimethylamino)-6-oxohex-1-ynyl]benzamide?
The InChIKey is CBEMDGNSTFEFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-20(2)17(21)10-5-3-4-7-14-8-6-9-15(13-14)18(22)19-16-11-12-16/h6,8-9,13,16H,3,5,10-12H2,1-2H3,(H,19,22).
What are the key properties of N-cyclopropyl-3-[6-(dimethylamino)-6-oxohex-1-ynyl]benzamide?
N-cyclopropyl-3-[6-(dimethylamino)-6-oxohex-1-ynyl]benzamide has a molecular weight of 298.39 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-[6-(dimethylamino)-6-oxohex-1-ynyl]benzamide is sourced from PubChem (CID 11150685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).