2-(2-chloroanilino)-N-[(1R)-1-cyanopropyl]acetamide

C12H14ClN3O — CID 94796731

IUPAC2-(2-chloroanilino)-N-[(1R)-1-cyanopropyl]acetamide
SMILESCC[C@H](C#N)NC(=O)CNc1ccccc1Cl
InChIInChI=1S/C12H14ClN3O/c1-2-9(7-14)16-12(17)8-15-11-6-4-3-5-10(11)13/h3-6,9,15H,2,8H2,1H3,(H,16,17)/t9-/m1/s1
InChIKeyDYETVMXRVNXCCB-SECBINFHSA-N
MW251.72 g/mol
LogP2.17
Rot. Bonds5

About 2-(2-chloroanilino)-N-[(1R)-1-cyanopropyl]acetamide

2-(2-chloroanilino)-N-[(1R)-1-cyanopropyl]acetamide (PubChem CID 94796731) has the molecular formula C12H14ClN3O and a molecular weight of 251.72 g/mol. Its IUPAC name is 2-(2-chloroanilino)-N-[(1R)-1-cyanopropyl]acetamide.

Molecular Properties

Compound Name2-(2-chloroanilino)-N-[(1R)-1-cyanopropyl]acetamide
PubChem CID94796731
Molecular FormulaC12H14ClN3O
Molecular Weight251.72 g/mol
Exact Mass251.08
IUPAC Name2-(2-chloroanilino)-N-[(1R)-1-cyanopropyl]acetamide
SMILESCC[C@H](C#N)NC(=O)CNc1ccccc1Cl
InChIInChI=1S/C12H14ClN3O/c1-2-9(7-14)16-12(17)8-15-11-6-4-3-5-10(11)13/h3-6,9,15H,2,8H2,1H3,(H,16,17)/t9-/m1/s1
InChIKeyDYETVMXRVNXCCB-SECBINFHSA-N
XLogP2.17
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 ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-chlorophenyl)-3-(1-cyanopropyl)urea
CID 61124405
2-(2-chloroanilino)-N-(2-cyano-3-methylbutan-2-yl)acetamide
CID 43015934
N-[4-[[2-(2-chloroanilino)acetyl]amino]phenyl]propanamide
CID 54810223
N-[3-[[2-(2-chloroanilino)acetyl]amino]-2-methylphenyl]propanamide
CID 54810419
2-(2-chloroanilino)acetohydrazide;hydrochloride
CID 131089719
N-tert-butyl-3-(2-chloroanilino)-3-cyanopropanamide
CID 66431238
2-(2-chloroanilino)-N-(3,5-dichlorophenyl)acetamide
CID 54810505
2-chloro-N-(1-cyanopropyl)-6-fluorobenzamide
CID 61119070
2-(2-chloroanilino)-N-[(1S)-1-cyano-1-cyclopropylethyl]acetamide
CID 37471767
N-(1-cyanopropyl)-3-phenoxypropanamide
CID 61119277
N-[4-[[2-(2-chloroanilino)acetyl]amino]phenyl]butanamide
CID 54810199
2-(2,3-dichloroanilino)-N-(1-phenylpropyl)acetamide
CID 54815882

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroanilino)-N-[(1R)-1-cyanopropyl]acetamide?
The IUPAC name of 2-(2-chloroanilino)-N-[(1R)-1-cyanopropyl]acetamide (CID 94796731) is 2-(2-chloroanilino)-N-[(1R)-1-cyanopropyl]acetamide.
What is the SMILES notation for 2-(2-chloroanilino)-N-[(1R)-1-cyanopropyl]acetamide?
The canonical SMILES for 2-(2-chloroanilino)-N-[(1R)-1-cyanopropyl]acetamide is CC[C@H](C#N)NC(=O)CNc1ccccc1Cl.
What is the InChIKey of 2-(2-chloroanilino)-N-[(1R)-1-cyanopropyl]acetamide?
The InChIKey is DYETVMXRVNXCCB-SECBINFHSA-N. The full InChI is InChI=1S/C12H14ClN3O/c1-2-9(7-14)16-12(17)8-15-11-6-4-3-5-10(11)13/h3-6,9,15H,2,8H2,1H3,(H,16,17)/t9-/m1/s1.
What are the key properties of 2-(2-chloroanilino)-N-[(1R)-1-cyanopropyl]acetamide?
2-(2-chloroanilino)-N-[(1R)-1-cyanopropyl]acetamide has a molecular weight of 251.72 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroanilino)-N-[(1R)-1-cyanopropyl]acetamide is sourced from PubChem (CID 94796731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).