N-butan-2-yl-N'-(3-cyanophenyl)-2,2-dimethylpropanediamide

C16H21N3O2 — CID 108958336

IUPACN-butan-2-yl-N'-(3-cyanophenyl)-2,2-dimethylpropanediamide
SMILESCCC(C)NC(=O)C(C)(C)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C16H21N3O2/c1-5-11(2)18-14(20)16(3,4)15(21)19-13-8-6-7-12(9-13)10-17/h6-9,11H,5H2,1-4H3,(H,18,20)(H,19,21)
InChIKeyLGCUDLRHWMJUDU-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.44
Rot. Bonds5

About N-butan-2-yl-N'-(3-cyanophenyl)-2,2-dimethylpropanediamide

N-butan-2-yl-N'-(3-cyanophenyl)-2,2-dimethylpropanediamide (PubChem CID 108958336) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is N-butan-2-yl-N'-(3-cyanophenyl)-2,2-dimethylpropanediamide.

Molecular Properties

Compound NameN-butan-2-yl-N'-(3-cyanophenyl)-2,2-dimethylpropanediamide
PubChem CID108958336
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC NameN-butan-2-yl-N'-(3-cyanophenyl)-2,2-dimethylpropanediamide
SMILESCCC(C)NC(=O)C(C)(C)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C16H21N3O2/c1-5-11(2)18-14(20)16(3,4)15(21)19-13-8-6-7-12(9-13)10-17/h6-9,11H,5H2,1-4H3,(H,18,20)(H,19,21)
InChIKeyLGCUDLRHWMJUDU-UHFFFAOYSA-N
XLogP2.44
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-butan-2-yl-3-(3-cyanophenyl)urea
CID 42928067
N,N'-bis(3-cyanophenyl)-2,2-dimethylpropanediamide
CID 108970159
N-(3-cyanophenyl)-N'-(2,6-diethylphenyl)-2,2-dimethylpropanediamide
CID 108968587
3-(3-cyanoanilino)-2,2-dimethyl-3-oxopropanoic acid
CID 82820785
N-(3-cyanophenyl)-N',N'-diethyl-2,2-dimethylpropanediamide
CID 108965790
N-butan-2-yl-3-(3-cyanoanilino)propanamide
CID 109013061
N-(3-cyanophenyl)-N'-(3-methoxyphenyl)-2,2-dimethylpropanediamide
CID 108969395
1-(3-cyanophenyl)-3-[(2S)-1-hydroxypropan-2-yl]urea
CID 79023685
2-amino-N-(3-cyanophenyl)-2-methylbutanamide
CID 79796861
1-(3-cyanophenyl)-3-pent-1-yn-3-ylurea
CID 103578284
N-butan-2-yl-N'-(4-fluorophenyl)-2,2-dimethylpropanediamide
CID 108958261
N-tert-butyl-2-[(3-cyanophenyl)carbamoylamino]propanamide
CID 47075829

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-N'-(3-cyanophenyl)-2,2-dimethylpropanediamide?
The IUPAC name of N-butan-2-yl-N'-(3-cyanophenyl)-2,2-dimethylpropanediamide (CID 108958336) is N-butan-2-yl-N'-(3-cyanophenyl)-2,2-dimethylpropanediamide.
What is the SMILES notation for N-butan-2-yl-N'-(3-cyanophenyl)-2,2-dimethylpropanediamide?
The canonical SMILES for N-butan-2-yl-N'-(3-cyanophenyl)-2,2-dimethylpropanediamide is CCC(C)NC(=O)C(C)(C)C(=O)Nc1cccc(C#N)c1.
What is the InChIKey of N-butan-2-yl-N'-(3-cyanophenyl)-2,2-dimethylpropanediamide?
The InChIKey is LGCUDLRHWMJUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-5-11(2)18-14(20)16(3,4)15(21)19-13-8-6-7-12(9-13)10-17/h6-9,11H,5H2,1-4H3,(H,18,20)(H,19,21).
What are the key properties of N-butan-2-yl-N'-(3-cyanophenyl)-2,2-dimethylpropanediamide?
N-butan-2-yl-N'-(3-cyanophenyl)-2,2-dimethylpropanediamide has a molecular weight of 287.36 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-N'-(3-cyanophenyl)-2,2-dimethylpropanediamide is sourced from PubChem (CID 108958336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).