N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]-3,3-dimethylbutanamide

C14H21N3O2 — CID 107800916

IUPACN-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]-3,3-dimethylbutanamide
SMILESCc1cccc(NC(=O)CC(C)(C)C)c1/C(N)=N/O
InChIInChI=1S/C14H21N3O2/c1-9-6-5-7-10(12(9)13(15)17-19)16-11(18)8-14(2,3)4/h5-7,19H,8H2,1-4H3,(H2,15,17)(H,16,18)
InChIKeySETSRCLSUHXABW-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.46
Rot. Bonds3

About N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]-3,3-dimethylbutanamide

N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]-3,3-dimethylbutanamide (PubChem CID 107800916) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]-3,3-dimethylbutanamide
PubChem CID107800916
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC NameN-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]-3,3-dimethylbutanamide
SMILESCc1cccc(NC(=O)CC(C)(C)C)c1/C(N)=N/O
InChIInChI=1S/C14H21N3O2/c1-9-6-5-7-10(12(9)13(15)17-19)16-11(18)8-14(2,3)4/h5-7,19H,8H2,1-4H3,(H2,15,17)(H,16,18)
InChIKeySETSRCLSUHXABW-UHFFFAOYSA-N
XLogP2.46
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]propanamide
CID 107800793
N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]-2-methoxyacetamide
CID 107800785
2-[(3-amino-3-methylbutanoyl)amino]-6-methylbenzoic acid
CID 64676890
1,1-diethyl-3-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]urea
CID 107800954
N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]-2-(oxolan-2-yl)acetamide
CID 107800881
N'-hydroxy-2,6-dimethylbenzenecarboximidamide
CID 6299742
N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]-2,2-dimethylcyclopropane-1-carboxamide
CID 107800827
N-[2-bromo-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3,3-dimethylbutanamide
CID 107790380
N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]-3-methylthiophene-2-carboxamide
CID 107800790
N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]bicyclo[4.1.0]heptane-7-carboxamide
CID 107800886
N-(2-carbamothioyl-3-methylphenyl)-3,4,4-trimethylpentanamide
CID 107805667
5-bromo-N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]-4-methylthiophene-2-carboxamide
CID 107800842

Frequently Asked Questions

What is the IUPAC name of N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]-3,3-dimethylbutanamide?
The IUPAC name of N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]-3,3-dimethylbutanamide (CID 107800916) is N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]-3,3-dimethylbutanamide is Cc1cccc(NC(=O)CC(C)(C)C)c1/C(N)=N/O.
What is the InChIKey of N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]-3,3-dimethylbutanamide?
The InChIKey is SETSRCLSUHXABW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-9-6-5-7-10(12(9)13(15)17-19)16-11(18)8-14(2,3)4/h5-7,19H,8H2,1-4H3,(H2,15,17)(H,16,18).
What are the key properties of N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]-3,3-dimethylbutanamide?
N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]-3,3-dimethylbutanamide has a molecular weight of 263.34 g/mol, XLogP of 2.46, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 107800916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).