2-(5-chloro-2-cyanoanilino)-N-(3-methylbutyl)acetamide

C14H18ClN3O — CID 64919197

IUPAC2-(5-chloro-2-cyanoanilino)-N-(3-methylbutyl)acetamide
SMILESCC(C)CCNC(=O)CNc1cc(Cl)ccc1C#N
InChIInChI=1S/C14H18ClN3O/c1-10(2)5-6-17-14(19)9-18-13-7-12(15)4-3-11(13)8-16/h3-4,7,10,18H,5-6,9H2,1-2H3,(H,17,19)
InChIKeyCROWNVUTQQTQGZ-UHFFFAOYSA-N
MW279.77 g/mol
LogP2.79
Rot. Bonds6

About 2-(5-chloro-2-cyanoanilino)-N-(3-methylbutyl)acetamide

2-(5-chloro-2-cyanoanilino)-N-(3-methylbutyl)acetamide (PubChem CID 64919197) has the molecular formula C14H18ClN3O and a molecular weight of 279.77 g/mol. Its IUPAC name is 2-(5-chloro-2-cyanoanilino)-N-(3-methylbutyl)acetamide.

Molecular Properties

Compound Name2-(5-chloro-2-cyanoanilino)-N-(3-methylbutyl)acetamide
PubChem CID64919197
Molecular FormulaC14H18ClN3O
Molecular Weight279.77 g/mol
Exact Mass279.11
IUPAC Name2-(5-chloro-2-cyanoanilino)-N-(3-methylbutyl)acetamide
SMILESCC(C)CCNC(=O)CNc1cc(Cl)ccc1C#N
InChIInChI=1S/C14H18ClN3O/c1-10(2)5-6-17-14(19)9-18-13-7-12(15)4-3-11(13)8-16/h3-4,7,10,18H,5-6,9H2,1-2H3,(H,17,19)
InChIKeyCROWNVUTQQTQGZ-UHFFFAOYSA-N
XLogP2.79
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-chloro-2-cyanoanilino)-N-ethylacetamide
CID 63081915
N-(5-chloro-2-cyanophenyl)-2-(5-chloro-2-methylanilino)acetamide
CID 9102944
4-(5-chloro-2-cyanoanilino)-2-methylbutanoic acid
CID 80540426
2-(5-chloro-2-cyanoanilino)acetic acid
CID 63081728
2-(5-chloro-2-cyanoanilino)-N-(4-methylphenyl)acetamide
CID 64918984
2-(5-cyano-2-methylanilino)-N-(3-methylbutyl)acetamide
CID 47475199
5-(5-chloro-2-cyanoanilino)-2-methylpentanoic acid
CID 113440744
4-chloro-2-(4-hydroxypentylamino)benzonitrile
CID 107269208
2-(5-bromo-2-cyanoanilino)-N-(2-methylpropyl)acetamide
CID 114902151
4-chloro-2-[[(2R)-2-hydroxypropyl]amino]benzonitrile
CID 95011182
N-(5-chloro-2-cyanophenyl)-2-(2-propan-2-yloxyanilino)acetamide
CID 87029057
2-(4-cyanoanilino)-N-(3-methylbutyl)acetamide
CID 47117865

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-cyanoanilino)-N-(3-methylbutyl)acetamide?
The IUPAC name of 2-(5-chloro-2-cyanoanilino)-N-(3-methylbutyl)acetamide (CID 64919197) is 2-(5-chloro-2-cyanoanilino)-N-(3-methylbutyl)acetamide.
What is the SMILES notation for 2-(5-chloro-2-cyanoanilino)-N-(3-methylbutyl)acetamide?
The canonical SMILES for 2-(5-chloro-2-cyanoanilino)-N-(3-methylbutyl)acetamide is CC(C)CCNC(=O)CNc1cc(Cl)ccc1C#N.
What is the InChIKey of 2-(5-chloro-2-cyanoanilino)-N-(3-methylbutyl)acetamide?
The InChIKey is CROWNVUTQQTQGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O/c1-10(2)5-6-17-14(19)9-18-13-7-12(15)4-3-11(13)8-16/h3-4,7,10,18H,5-6,9H2,1-2H3,(H,17,19).
What are the key properties of 2-(5-chloro-2-cyanoanilino)-N-(3-methylbutyl)acetamide?
2-(5-chloro-2-cyanoanilino)-N-(3-methylbutyl)acetamide has a molecular weight of 279.77 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-cyanoanilino)-N-(3-methylbutyl)acetamide is sourced from PubChem (CID 64919197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).