N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-3,4,4-trimethylpentanamide

C16H25N3O2 — CID 77009391

IUPACN-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-3,4,4-trimethylpentanamide
SMILESCC(CC(=O)NCc1ccc(C(N)=NO)cc1)C(C)(C)C
InChIInChI=1S/C16H25N3O2/c1-11(16(2,3)4)9-14(20)18-10-12-5-7-13(8-6-12)15(17)19-21/h5-8,11,21H,9-10H2,1-4H3,(H2,17,19)(H,18,20)
InChIKeyVVXYVZSAHTXHND-UHFFFAOYSA-N
MW291.40 g/mol
LogP2.47
Rot. Bonds5

About N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-3,4,4-trimethylpentanamide

N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-3,4,4-trimethylpentanamide (PubChem CID 77009391) has the molecular formula C16H25N3O2 and a molecular weight of 291.40 g/mol. Its IUPAC name is N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-3,4,4-trimethylpentanamide.

Molecular Properties

Compound NameN-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-3,4,4-trimethylpentanamide
PubChem CID77009391
Molecular FormulaC16H25N3O2
Molecular Weight291.40 g/mol
Exact Mass291.19
IUPAC NameN-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-3,4,4-trimethylpentanamide
SMILESCC(CC(=O)NCc1ccc(C(N)=NO)cc1)C(C)(C)C
InChIInChI=1S/C16H25N3O2/c1-11(16(2,3)4)9-14(20)18-10-12-5-7-13(8-6-12)15(17)19-21/h5-8,11,21H,9-10H2,1-4H3,(H2,17,19)(H,18,20)
InChIKeyVVXYVZSAHTXHND-UHFFFAOYSA-N
XLogP2.47
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 52.47
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-(3,3-dimethylbutan-2-yl)-2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]acetamide
CID 104829523
4-[(3,4-dimethylpentanoylamino)methyl]benzoic acid
CID 119165475
N-[(3-hydroxyphenyl)methyl]-3,4,4-trimethylpentanamide
CID 63821825
N-[[4-(aminomethyl)phenyl]methyl]-3,5,5-trimethylhexanamide
CID 60917827
N-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-1-methylcyclohexane-1-carboxamide
CID 106828692
N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-methylbenzamide
CID 76932844
4-[(Z)-N'-hydroxycarbamimidoyl]-N-(3-methyl-2-propan-2-ylbutyl)benzamide
CID 102907478
N'-hydroxy-4-[(3-methylbutylamino)methyl]benzenecarboximidamide
CID 77025588
3-[[2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]acetyl]amino]-3-methylbutanamide
CID 106098109
2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]acetamide
CID 77000863
N'-hydroxy-3-[(2,3,3-trimethylbutylamino)methyl]benzenecarboximidamide
CID 83144415
N'-hydroxy-4-(2-methylpropyl)benzenecarboximidamide
CID 96670524

Frequently Asked Questions

What is the IUPAC name of N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-3,4,4-trimethylpentanamide?
The IUPAC name of N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-3,4,4-trimethylpentanamide (CID 77009391) is N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-3,4,4-trimethylpentanamide.
What is the SMILES notation for N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-3,4,4-trimethylpentanamide?
The canonical SMILES for N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-3,4,4-trimethylpentanamide is CC(CC(=O)NCc1ccc(C(N)=NO)cc1)C(C)(C)C.
What is the InChIKey of N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-3,4,4-trimethylpentanamide?
The InChIKey is VVXYVZSAHTXHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-11(16(2,3)4)9-14(20)18-10-12-5-7-13(8-6-12)15(17)19-21/h5-8,11,21H,9-10H2,1-4H3,(H2,17,19)(H,18,20).
What are the key properties of N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-3,4,4-trimethylpentanamide?
N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-3,4,4-trimethylpentanamide has a molecular weight of 291.40 g/mol, XLogP of 2.47, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-3,4,4-trimethylpentanamide is sourced from PubChem (CID 77009391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).