3-chloro-N-methyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)benzamide

C16H19ClN2O — CID 551033

IUPAC3-chloro-N-methyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)benzamide
SMILESCN(CC#CCN1CCCC1)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C16H19ClN2O/c1-18(9-2-3-10-19-11-4-5-12-19)16(20)14-7-6-8-15(17)13-14/h6-8,13H,4-5,9-12H2,1H3
InChIKeyLYFUGTMFJXJBCO-UHFFFAOYSA-N
MW290.79 g/mol
LogP2.51
Rot. Bonds3

About 3-chloro-N-methyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)benzamide

3-chloro-N-methyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)benzamide (PubChem CID 551033) has the molecular formula C16H19ClN2O and a molecular weight of 290.79 g/mol. Its IUPAC name is 3-chloro-N-methyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)benzamide.

Molecular Properties

Compound Name3-chloro-N-methyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)benzamide
PubChem CID551033
Molecular FormulaC16H19ClN2O
Molecular Weight290.79 g/mol
Exact Mass290.12
IUPAC Name3-chloro-N-methyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)benzamide
SMILESCN(CC#CCN1CCCC1)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C16H19ClN2O/c1-18(9-2-3-10-19-11-4-5-12-19)16(20)14-7-6-8-15(17)13-14/h6-8,13H,4-5,9-12H2,1H3
InChIKeyLYFUGTMFJXJBCO-UHFFFAOYSA-N
XLogP2.51
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.79
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Benzyl-4-(3-chlorobenzoyl)piperazine
CID 720140
4-Chloro-N,N-dimethylbenzamide
CID 84180
Benzamide derivative 11
CID 41306362
Benzamide derivative 8
CID 118607347
1-(4-Chlorobenzoyl)-4-methylpiperazine
CID 792974
(4-Benzylpiperidin-1-yl)(3-chlorophenyl)methanone
CID 814705
N-butyl-4-chloro-N-ethylbenzamide
CID 2164652
(4-Chlorophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 6468841
3-chloro-N-(3-methylbutyl)benzamide
CID 669768
N-Benzyl-4-chloro-N-methylbenzamide
CID 306478
3-chloro-N-(2-methylpropyl)benzamide
CID 587374
3-chloro-N-methylbenzamide
CID 4150792

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-methyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)benzamide?
The IUPAC name of 3-chloro-N-methyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)benzamide (CID 551033) is 3-chloro-N-methyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)benzamide.
What is the SMILES notation for 3-chloro-N-methyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)benzamide?
The canonical SMILES for 3-chloro-N-methyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)benzamide is CN(CC#CCN1CCCC1)C(=O)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-methyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)benzamide?
The InChIKey is LYFUGTMFJXJBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O/c1-18(9-2-3-10-19-11-4-5-12-19)16(20)14-7-6-8-15(17)13-14/h6-8,13H,4-5,9-12H2,1H3.
What are the key properties of 3-chloro-N-methyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)benzamide?
3-chloro-N-methyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)benzamide has a molecular weight of 290.79 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-methyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)benzamide is sourced from PubChem (CID 551033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).