N'-(3-butan-2-yloxyphenyl)-N-(cyanomethyl)oxamide

C14H17N3O3 — CID 62328417

IUPACN'-(3-butan-2-yloxyphenyl)-N-(cyanomethyl)oxamide
SMILESCCC(C)Oc1cccc(NC(=O)C(=O)NCC#N)c1
InChIInChI=1S/C14H17N3O3/c1-3-10(2)20-12-6-4-5-11(9-12)17-14(19)13(18)16-8-7-15/h4-6,9-10H,3,8H2,1-2H3,(H,16,18)(H,17,19)
InChIKeyWJYBCRSYUYCMSP-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.44
Rot. Bonds5

About N'-(3-butan-2-yloxyphenyl)-N-(cyanomethyl)oxamide

N'-(3-butan-2-yloxyphenyl)-N-(cyanomethyl)oxamide (PubChem CID 62328417) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is N'-(3-butan-2-yloxyphenyl)-N-(cyanomethyl)oxamide.

Molecular Properties

Compound NameN'-(3-butan-2-yloxyphenyl)-N-(cyanomethyl)oxamide
PubChem CID62328417
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC NameN'-(3-butan-2-yloxyphenyl)-N-(cyanomethyl)oxamide
SMILESCCC(C)Oc1cccc(NC(=O)C(=O)NCC#N)c1
InChIInChI=1S/C14H17N3O3/c1-3-10(2)20-12-6-4-5-11(9-12)17-14(19)13(18)16-8-7-15/h4-6,9-10H,3,8H2,1-2H3,(H,16,18)(H,17,19)
InChIKeyWJYBCRSYUYCMSP-UHFFFAOYSA-N
XLogP1.44
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-(cyanomethyl)-N'-(3-methoxyphenyl)oxamide
CID 43315934
N-(3-butan-2-yloxyphenyl)-2-cyanoacetamide
CID 62328244
N-(3-butan-2-yloxyphenyl)butanamide
CID 61394703
N-[(3-butan-2-yloxyphenyl)carbamothioyl]acetamide
CID 17161719
3-amino-N-(3-butan-2-yloxyphenyl)propanamide
CID 62327879
1-(3-butan-2-yloxyphenyl)-3-(3-methylbutyl)urea
CID 47392400
N-[(3-butan-2-yloxyphenyl)carbamothioyl]-2-methylpropanamide
CID 17161721
methyl 4-[(3-butan-2-yloxyphenyl)carbamoyl]benzoate
CID 17178329
3-amino-N-(3-butan-2-yloxyphenyl)-3-sulfanylidenepropanamide
CID 62329104
(2R)-2-amino-N-(3-butan-2-yloxyphenyl)-3-methylbutanamide
CID 79013272
1-(3-butan-2-yloxyphenyl)-3-(3-methylbutan-2-yl)urea
CID 47392478
methyl 3-[(3-butan-2-yloxyphenyl)carbamoyl]benzoate
CID 17175369

Frequently Asked Questions

What is the IUPAC name of N'-(3-butan-2-yloxyphenyl)-N-(cyanomethyl)oxamide?
The IUPAC name of N'-(3-butan-2-yloxyphenyl)-N-(cyanomethyl)oxamide (CID 62328417) is N'-(3-butan-2-yloxyphenyl)-N-(cyanomethyl)oxamide.
What is the SMILES notation for N'-(3-butan-2-yloxyphenyl)-N-(cyanomethyl)oxamide?
The canonical SMILES for N'-(3-butan-2-yloxyphenyl)-N-(cyanomethyl)oxamide is CCC(C)Oc1cccc(NC(=O)C(=O)NCC#N)c1.
What is the InChIKey of N'-(3-butan-2-yloxyphenyl)-N-(cyanomethyl)oxamide?
The InChIKey is WJYBCRSYUYCMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-3-10(2)20-12-6-4-5-11(9-12)17-14(19)13(18)16-8-7-15/h4-6,9-10H,3,8H2,1-2H3,(H,16,18)(H,17,19).
What are the key properties of N'-(3-butan-2-yloxyphenyl)-N-(cyanomethyl)oxamide?
N'-(3-butan-2-yloxyphenyl)-N-(cyanomethyl)oxamide has a molecular weight of 275.31 g/mol, XLogP of 1.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-butan-2-yloxyphenyl)-N-(cyanomethyl)oxamide is sourced from PubChem (CID 62328417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).