N-tert-butyl-2-[(3-cyanophenyl)carbamoylamino]propanamide

C15H20N4O2 — CID 47075829

IUPACN-tert-butyl-2-[(3-cyanophenyl)carbamoylamino]propanamide
SMILESCC(NC(=O)Nc1cccc(C#N)c1)C(=O)NC(C)(C)C
InChIInChI=1S/C15H20N4O2/c1-10(13(20)19-15(2,3)4)17-14(21)18-12-7-5-6-11(8-12)9-16/h5-8,10H,1-4H3,(H,19,20)(H2,17,18,21)
InChIKeyCLQMIMHPLKTMKP-UHFFFAOYSA-N
MW288.35 g/mol
LogP1.98
Rot. Bonds3

About N-tert-butyl-2-[(3-cyanophenyl)carbamoylamino]propanamide

N-tert-butyl-2-[(3-cyanophenyl)carbamoylamino]propanamide (PubChem CID 47075829) has the molecular formula C15H20N4O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is N-tert-butyl-2-[(3-cyanophenyl)carbamoylamino]propanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(3-cyanophenyl)carbamoylamino]propanamide
PubChem CID47075829
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC NameN-tert-butyl-2-[(3-cyanophenyl)carbamoylamino]propanamide
SMILESCC(NC(=O)Nc1cccc(C#N)c1)C(=O)NC(C)(C)C
InChIInChI=1S/C15H20N4O2/c1-10(13(20)19-15(2,3)4)17-14(21)18-12-7-5-6-11(8-12)9-16/h5-8,10H,1-4H3,(H,19,20)(H2,17,18,21)
InChIKeyCLQMIMHPLKTMKP-UHFFFAOYSA-N
XLogP1.98
TPSA94.02 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-cyanophenyl)-3-(3-oxobutan-2-yl)urea
CID 64993876
2-[(3-cyanophenyl)carbamoylamino]-N-cyclopentylpropanamide
CID 47075796
(2R)-2-[(3-cyanophenyl)carbamoylamino]-N-cyclopentylpropanamide
CID 94779767
1-butan-2-yl-3-(3-cyanophenyl)urea
CID 42928067
1-(3-cyanophenyl)-3-[(2S)-1-hydroxypropan-2-yl]urea
CID 79023685
1-(3-cyanophenyl)-3-[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]urea
CID 94817434
1-(3-cyanophenyl)-3-[3-[(3-cyanophenyl)carbamoylamino]phenyl]urea
CID 11101346
1-(3-cyanophenyl)-3-(1-hydroxy-2-methylpropan-2-yl)urea
CID 43501248
(2S)-2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-N-(3-cyanophenyl)propanamide
CID 8767213
3-[(3-cyanophenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid
CID 65266203
(2S)-2-amino-N-(3-cyanophenyl)propanamide
CID 22690609
N,N'-bis(3-cyanophenyl)-2,2-dimethylpropanediamide
CID 108970159

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(3-cyanophenyl)carbamoylamino]propanamide?
The IUPAC name of N-tert-butyl-2-[(3-cyanophenyl)carbamoylamino]propanamide (CID 47075829) is N-tert-butyl-2-[(3-cyanophenyl)carbamoylamino]propanamide.
What is the SMILES notation for N-tert-butyl-2-[(3-cyanophenyl)carbamoylamino]propanamide?
The canonical SMILES for N-tert-butyl-2-[(3-cyanophenyl)carbamoylamino]propanamide is CC(NC(=O)Nc1cccc(C#N)c1)C(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-2-[(3-cyanophenyl)carbamoylamino]propanamide?
The InChIKey is CLQMIMHPLKTMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2/c1-10(13(20)19-15(2,3)4)17-14(21)18-12-7-5-6-11(8-12)9-16/h5-8,10H,1-4H3,(H,19,20)(H2,17,18,21).
What are the key properties of N-tert-butyl-2-[(3-cyanophenyl)carbamoylamino]propanamide?
N-tert-butyl-2-[(3-cyanophenyl)carbamoylamino]propanamide has a molecular weight of 288.35 g/mol, XLogP of 1.98, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(3-cyanophenyl)carbamoylamino]propanamide is sourced from PubChem (CID 47075829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).