N-[3-(1-cyanoethylamino)phenyl]propanamide

C12H15N3O — CID 70638220

IUPACN-[3-(1-cyanoethylamino)phenyl]propanamide
SMILESCCC(=O)Nc1cccc(NC(C)C#N)c1
InChIInChI=1S/C12H15N3O/c1-3-12(16)15-11-6-4-5-10(7-11)14-9(2)8-13/h4-7,9,14H,3H2,1-2H3,(H,15,16)
InChIKeySJCZJSDXDWMZAN-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.36
Rot. Bonds4

About N-[3-(1-cyanoethylamino)phenyl]propanamide

N-[3-(1-cyanoethylamino)phenyl]propanamide (PubChem CID 70638220) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is N-[3-(1-cyanoethylamino)phenyl]propanamide.

Molecular Properties

Compound NameN-[3-(1-cyanoethylamino)phenyl]propanamide
PubChem CID70638220
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC NameN-[3-(1-cyanoethylamino)phenyl]propanamide
SMILESCCC(=O)Nc1cccc(NC(C)C#N)c1
InChIInChI=1S/C12H15N3O/c1-3-12(16)15-11-6-4-5-10(7-11)14-9(2)8-13/h4-7,9,14H,3H2,1-2H3,(H,15,16)
InChIKeySJCZJSDXDWMZAN-UHFFFAOYSA-N
XLogP2.36
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(hex-5-en-2-ylamino)phenyl]propanamide
CID 104583829
N-[3-(propan-2-ylsulfonylamino)phenyl]propanamide
CID 62999117
4-amino-3-methyl-N-[3-(propanoylamino)phenyl]butanamide
CID 81087317
2-bromo-3-methyl-N-[3-(propanoylamino)phenyl]butanamide
CID 61251306
N,N'-bis[3-(propanoylamino)phenyl]nonanediamide
CID 17188809
N-(3-butan-2-ylphenyl)propanamide
CID 139481795
N-[3-[[2-(butan-2-ylamino)-2-oxoethyl]amino]phenyl]propanamide
CID 54833021
N-[3-[1-(1H-pyrazol-5-yl)ethylamino]phenyl]propanamide
CID 54881184
3-chloro-N-[3-(propanoylamino)phenyl]propanamide
CID 61251232
2-methyl-N-[[3-(propanoylamino)phenyl]carbamothioyl]propanamide
CID 17099676
N-(3-acetylphenyl)propanamide
CID 903063
N-[3-[1-(oxolan-3-yl)ethylamino]phenyl]propanamide
CID 115917600

Frequently Asked Questions

What is the IUPAC name of N-[3-(1-cyanoethylamino)phenyl]propanamide?
The IUPAC name of N-[3-(1-cyanoethylamino)phenyl]propanamide (CID 70638220) is N-[3-(1-cyanoethylamino)phenyl]propanamide.
What is the SMILES notation for N-[3-(1-cyanoethylamino)phenyl]propanamide?
The canonical SMILES for N-[3-(1-cyanoethylamino)phenyl]propanamide is CCC(=O)Nc1cccc(NC(C)C#N)c1.
What is the InChIKey of N-[3-(1-cyanoethylamino)phenyl]propanamide?
The InChIKey is SJCZJSDXDWMZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O/c1-3-12(16)15-11-6-4-5-10(7-11)14-9(2)8-13/h4-7,9,14H,3H2,1-2H3,(H,15,16).
What are the key properties of N-[3-(1-cyanoethylamino)phenyl]propanamide?
N-[3-(1-cyanoethylamino)phenyl]propanamide has a molecular weight of 217.27 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1-cyanoethylamino)phenyl]propanamide is sourced from PubChem (CID 70638220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).