N-tert-butyl-3-(2-chloroanilino)-3-cyanopropanamide

C14H18ClN3O — CID 66431238

IUPACN-tert-butyl-3-(2-chloroanilino)-3-cyanopropanamide
SMILESCC(C)(C)NC(=O)CC(C#N)Nc1ccccc1Cl
InChIInChI=1S/C14H18ClN3O/c1-14(2,3)18-13(19)8-10(9-16)17-12-7-5-4-6-11(12)15/h4-7,10,17H,8H2,1-3H3,(H,18,19)
InChIKeyYIWZUKPPVCZVSZ-UHFFFAOYSA-N
MW279.77 g/mol
LogP2.95
Rot. Bonds4

About N-tert-butyl-3-(2-chloroanilino)-3-cyanopropanamide

N-tert-butyl-3-(2-chloroanilino)-3-cyanopropanamide (PubChem CID 66431238) has the molecular formula C14H18ClN3O and a molecular weight of 279.77 g/mol. Its IUPAC name is N-tert-butyl-3-(2-chloroanilino)-3-cyanopropanamide.

Molecular Properties

Compound NameN-tert-butyl-3-(2-chloroanilino)-3-cyanopropanamide
PubChem CID66431238
Molecular FormulaC14H18ClN3O
Molecular Weight279.77 g/mol
Exact Mass279.11
IUPAC NameN-tert-butyl-3-(2-chloroanilino)-3-cyanopropanamide
SMILESCC(C)(C)NC(=O)CC(C#N)Nc1ccccc1Cl
InChIInChI=1S/C14H18ClN3O/c1-14(2,3)18-13(19)8-10(9-16)17-12-7-5-4-6-11(12)15/h4-7,10,17H,8H2,1-3H3,(H,18,19)
InChIKeyYIWZUKPPVCZVSZ-UHFFFAOYSA-N
XLogP2.95
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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2-(2-chloroanilino)-N-(2-cyano-3-methylbutan-2-yl)acetamide
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3-(2-chloroanilino)-N-methylbutanamide
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1-(2-chlorophenyl)-3-(1-cyanopropyl)urea
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3-(2-bromoanilino)-3-cyano-N-propylpropanamide
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2-(2-chloroanilino)-N-[(1S)-1-cyano-1-cyclopropylethyl]acetamide
CID 37471767
2-(2-chloroanilino)-3-ethylpentanenitrile
CID 61318905
N-tert-butyl-N'-(2-chlorophenyl)-2,2-dimethylpropanediamide
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N'-tert-butyl-N-(3-chloro-2-methylphenyl)propanediamide
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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-(2-chloroanilino)-3-cyanopropanamide?
The IUPAC name of N-tert-butyl-3-(2-chloroanilino)-3-cyanopropanamide (CID 66431238) is N-tert-butyl-3-(2-chloroanilino)-3-cyanopropanamide.
What is the SMILES notation for N-tert-butyl-3-(2-chloroanilino)-3-cyanopropanamide?
The canonical SMILES for N-tert-butyl-3-(2-chloroanilino)-3-cyanopropanamide is CC(C)(C)NC(=O)CC(C#N)Nc1ccccc1Cl.
What is the InChIKey of N-tert-butyl-3-(2-chloroanilino)-3-cyanopropanamide?
The InChIKey is YIWZUKPPVCZVSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O/c1-14(2,3)18-13(19)8-10(9-16)17-12-7-5-4-6-11(12)15/h4-7,10,17H,8H2,1-3H3,(H,18,19).
What are the key properties of N-tert-butyl-3-(2-chloroanilino)-3-cyanopropanamide?
N-tert-butyl-3-(2-chloroanilino)-3-cyanopropanamide has a molecular weight of 279.77 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-(2-chloroanilino)-3-cyanopropanamide is sourced from PubChem (CID 66431238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).