N-[4-[benzyl(methyl)amino]but-2-ynyl]-4-chlorobenzamide

C19H19ClN2O — CID 71792872

IUPACN-[4-[benzyl(methyl)amino]but-2-ynyl]-4-chlorobenzamide
SMILESCN(CC#CCNC(=O)c1ccc(Cl)cc1)Cc1ccccc1
InChIInChI=1S/C19H19ClN2O/c1-22(15-16-7-3-2-4-8-16)14-6-5-13-21-19(23)17-9-11-18(20)12-10-17/h2-4,7-12H,13-15H2,1H3,(H,21,23)
InChIKeyDPWWWRGWNDDEGS-UHFFFAOYSA-N
MW326.83 g/mol
LogP3.21
Rot. Bonds5

About N-[4-[benzyl(methyl)amino]but-2-ynyl]-4-chlorobenzamide

N-[4-[benzyl(methyl)amino]but-2-ynyl]-4-chlorobenzamide (PubChem CID 71792872) has the molecular formula C19H19ClN2O and a molecular weight of 326.83 g/mol. Its IUPAC name is N-[4-[benzyl(methyl)amino]but-2-ynyl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[4-[benzyl(methyl)amino]but-2-ynyl]-4-chlorobenzamide
PubChem CID71792872
Molecular FormulaC19H19ClN2O
Molecular Weight326.83 g/mol
Exact Mass326.12
IUPAC NameN-[4-[benzyl(methyl)amino]but-2-ynyl]-4-chlorobenzamide
SMILESCN(CC#CCNC(=O)c1ccc(Cl)cc1)Cc1ccccc1
InChIInChI=1S/C19H19ClN2O/c1-22(15-16-7-3-2-4-8-16)14-6-5-13-21-19(23)17-9-11-18(20)12-10-17/h2-4,7-12H,13-15H2,1H3,(H,21,23)
InChIKeyDPWWWRGWNDDEGS-UHFFFAOYSA-N
XLogP3.21
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.83
LogP ≤ 53.21
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

N-[4-[benzyl(methyl)amino]but-2-ynyl]acetamide
CID 21390504
N-[4-[benzyl(methyl)amino]but-2-ynyl]-3-methylbutanamide
CID 71792865
N-[4-[benzyl(methyl)amino]but-2-ynyl]-2-methyl-1,3-thiazole-4-carboxamide
CID 71792859
N-[4-[benzyl(methyl)amino]-4-oxobutyl]-4-chlorobenzamide
CID 27665840
(2R)-N-[4-[benzyl(methyl)amino]but-2-ynyl]-2-phenylbutanamide
CID 95985586
(2S)-N-[4-[benzyl(methyl)amino]but-2-ynyl]-2-phenylbutanamide
CID 95985585
N-[4-[benzyl(methyl)amino]but-2-ynyl]-3-phenylprop-2-enamide
CID 71960612
N-[4-[benzyl(methyl)amino]but-2-ynyl]-2-benzylsulfanylacetamide
CID 71792878
N-[(2S)-1-[3-[benzyl(methyl)amino]propylamino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
CID 25491544
N-[2-[2-[benzyl(methyl)amino]ethoxy]ethylcarbamothioyl]-4-chlorobenzamide
CID 10431427
N-benzyl-N-methyl-1-phenylmethanamine;oxalic acid
CID 163328136
3-[benzyl(methyl)amino]-N-(4-chlorophenyl)propanamide
CID 882844

Frequently Asked Questions

What is the IUPAC name of N-[4-[benzyl(methyl)amino]but-2-ynyl]-4-chlorobenzamide?
The IUPAC name of N-[4-[benzyl(methyl)amino]but-2-ynyl]-4-chlorobenzamide (CID 71792872) is N-[4-[benzyl(methyl)amino]but-2-ynyl]-4-chlorobenzamide.
What is the SMILES notation for N-[4-[benzyl(methyl)amino]but-2-ynyl]-4-chlorobenzamide?
The canonical SMILES for N-[4-[benzyl(methyl)amino]but-2-ynyl]-4-chlorobenzamide is CN(CC#CCNC(=O)c1ccc(Cl)cc1)Cc1ccccc1.
What is the InChIKey of N-[4-[benzyl(methyl)amino]but-2-ynyl]-4-chlorobenzamide?
The InChIKey is DPWWWRGWNDDEGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O/c1-22(15-16-7-3-2-4-8-16)14-6-5-13-21-19(23)17-9-11-18(20)12-10-17/h2-4,7-12H,13-15H2,1H3,(H,21,23).
What are the key properties of N-[4-[benzyl(methyl)amino]but-2-ynyl]-4-chlorobenzamide?
N-[4-[benzyl(methyl)amino]but-2-ynyl]-4-chlorobenzamide has a molecular weight of 326.83 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[benzyl(methyl)amino]but-2-ynyl]-4-chlorobenzamide is sourced from PubChem (CID 71792872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).