2-(3-chloro-4-cyanoanilino)-N-propylacetamide

C12H14ClN3O — CID 43346078

IUPAC2-(3-chloro-4-cyanoanilino)-N-propylacetamide
SMILESCCCNC(=O)CNc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C12H14ClN3O/c1-2-5-15-12(17)8-16-10-4-3-9(7-14)11(13)6-10/h3-4,6,16H,2,5,8H2,1H3,(H,15,17)
InChIKeyNUPRIIABYUDNLV-UHFFFAOYSA-N
MW251.72 g/mol
LogP2.15
Rot. Bonds5

About 2-(3-chloro-4-cyanoanilino)-N-propylacetamide

2-(3-chloro-4-cyanoanilino)-N-propylacetamide (PubChem CID 43346078) has the molecular formula C12H14ClN3O and a molecular weight of 251.72 g/mol. Its IUPAC name is 2-(3-chloro-4-cyanoanilino)-N-propylacetamide.

Molecular Properties

Compound Name2-(3-chloro-4-cyanoanilino)-N-propylacetamide
PubChem CID43346078
Molecular FormulaC12H14ClN3O
Molecular Weight251.72 g/mol
Exact Mass251.08
IUPAC Name2-(3-chloro-4-cyanoanilino)-N-propylacetamide
SMILESCCCNC(=O)CNc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C12H14ClN3O/c1-2-5-15-12(17)8-16-10-4-3-9(7-14)11(13)6-10/h3-4,6,16H,2,5,8H2,1H3,(H,15,17)
InChIKeyNUPRIIABYUDNLV-UHFFFAOYSA-N
XLogP2.15
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.72
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-amino-3-cyanoanilino)-N-propylacetamide
CID 113323851
2-(3-chloro-4-ethoxyanilino)-N-propylacetamide
CID 87029646
2-chloro-4-(pentylamino)benzonitrile
CID 43168369
N-(2-cyanoethyl)-2-(3,4-dicyanoanilino)acetamide
CID 107789307
ethyl 3-(3-chloro-4-cyanoanilino)propanoate
CID 43365474
tert-butyl N-[2-(3-chloro-4-cyanoanilino)ethyl]carbamate
CID 115620922
2-(5-acetamido-2-methylanilino)-N-(3-chloro-4-cyanophenyl)acetamide
CID 55893081
2-chloro-N-(2-methylbutan-2-yl)-4-[[2-oxo-2-(propylamino)ethyl]amino]benzamide
CID 60539228
1-(3-chloro-4-cyanophenyl)-3-ethylurea
CID 115569840
2-(4-chloro-3-cyanoanilino)-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide
CID 55475780
2-[3-chloro-4-(morpholine-4-carbonyl)anilino]-N-propylacetamide
CID 60539207
2-(3,4-dichloroanilino)-N-(3-methylbutyl)acetamide
CID 60671349

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-cyanoanilino)-N-propylacetamide?
The IUPAC name of 2-(3-chloro-4-cyanoanilino)-N-propylacetamide (CID 43346078) is 2-(3-chloro-4-cyanoanilino)-N-propylacetamide.
What is the SMILES notation for 2-(3-chloro-4-cyanoanilino)-N-propylacetamide?
The canonical SMILES for 2-(3-chloro-4-cyanoanilino)-N-propylacetamide is CCCNC(=O)CNc1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-(3-chloro-4-cyanoanilino)-N-propylacetamide?
The InChIKey is NUPRIIABYUDNLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O/c1-2-5-15-12(17)8-16-10-4-3-9(7-14)11(13)6-10/h3-4,6,16H,2,5,8H2,1H3,(H,15,17).
What are the key properties of 2-(3-chloro-4-cyanoanilino)-N-propylacetamide?
2-(3-chloro-4-cyanoanilino)-N-propylacetamide has a molecular weight of 251.72 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-cyanoanilino)-N-propylacetamide is sourced from PubChem (CID 43346078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).