2-chloro-N-[4-[di(propan-2-yl)amino]but-2-ynyl]benzamide

C17H23ClN2O — CID 71792481

IUPAC2-chloro-N-[4-[di(propan-2-yl)amino]but-2-ynyl]benzamide
SMILESCC(C)N(CC#CCNC(=O)c1ccccc1Cl)C(C)C
InChIInChI=1S/C17H23ClN2O/c1-13(2)20(14(3)4)12-8-7-11-19-17(21)15-9-5-6-10-16(15)18/h5-6,9-10,13-14H,11-12H2,1-4H3,(H,19,21)
InChIKeyRRRYZLNWOBRLEX-UHFFFAOYSA-N
MW306.84 g/mol
LogP3.19
Rot. Bonds5

About 2-chloro-N-[4-[di(propan-2-yl)amino]but-2-ynyl]benzamide

2-chloro-N-[4-[di(propan-2-yl)amino]but-2-ynyl]benzamide (PubChem CID 71792481) has the molecular formula C17H23ClN2O and a molecular weight of 306.84 g/mol. Its IUPAC name is 2-chloro-N-[4-[di(propan-2-yl)amino]but-2-ynyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[4-[di(propan-2-yl)amino]but-2-ynyl]benzamide
PubChem CID71792481
Molecular FormulaC17H23ClN2O
Molecular Weight306.84 g/mol
Exact Mass306.15
IUPAC Name2-chloro-N-[4-[di(propan-2-yl)amino]but-2-ynyl]benzamide
SMILESCC(C)N(CC#CCNC(=O)c1ccccc1Cl)C(C)C
InChIInChI=1S/C17H23ClN2O/c1-13(2)20(14(3)4)12-8-7-11-19-17(21)15-9-5-6-10-16(15)18/h5-6,9-10,13-14H,11-12H2,1-4H3,(H,19,21)
InChIKeyRRRYZLNWOBRLEX-UHFFFAOYSA-N
XLogP3.19
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.84
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-(3-methylbutyl)benzamide
CID 669760
N-[3-(4-acetylphenyl)prop-2-ynyl]-2-chlorobenzamide
CID 90549491
N-(3-bromobutyl)-2-chlorobenzamide
CID 114312542
N-[2-(2-aminopropanoylamino)ethyl]-2-chlorobenzamide
CID 119278708
2-chloro-N-(4-chloro-2-methylbutyl)benzamide
CID 114306157
N-(3-amino-2-methylpropyl)-2-chlorobenzamide;hydrochloride
CID 119998030
N-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]-2-chlorobenzamide
CID 112995074
2-chloro-N-[2-[[2-methyl-3-(methylamino)propanoyl]amino]ethyl]benzamide
CID 119703576
2-chloro-N-(3-cyanopropyl)benzamide
CID 62666629
2-chloro-N-[2-[[N'-(2-methylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111043273
N-(2-amino-2-methylpropyl)-2-chlorobenzamide;hydrochloride
CID 119630194
2-chloro-N-(5-methylhexan-2-yl)benzamide
CID 78789541

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[di(propan-2-yl)amino]but-2-ynyl]benzamide?
The IUPAC name of 2-chloro-N-[4-[di(propan-2-yl)amino]but-2-ynyl]benzamide (CID 71792481) is 2-chloro-N-[4-[di(propan-2-yl)amino]but-2-ynyl]benzamide.
What is the SMILES notation for 2-chloro-N-[4-[di(propan-2-yl)amino]but-2-ynyl]benzamide?
The canonical SMILES for 2-chloro-N-[4-[di(propan-2-yl)amino]but-2-ynyl]benzamide is CC(C)N(CC#CCNC(=O)c1ccccc1Cl)C(C)C.
What is the InChIKey of 2-chloro-N-[4-[di(propan-2-yl)amino]but-2-ynyl]benzamide?
The InChIKey is RRRYZLNWOBRLEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O/c1-13(2)20(14(3)4)12-8-7-11-19-17(21)15-9-5-6-10-16(15)18/h5-6,9-10,13-14H,11-12H2,1-4H3,(H,19,21).
What are the key properties of 2-chloro-N-[4-[di(propan-2-yl)amino]but-2-ynyl]benzamide?
2-chloro-N-[4-[di(propan-2-yl)amino]but-2-ynyl]benzamide has a molecular weight of 306.84 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[di(propan-2-yl)amino]but-2-ynyl]benzamide is sourced from PubChem (CID 71792481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).