N-(4-carbamimidoylphenyl)-2,3,3-trimethylbutanamide

C14H21N3O — CID 143855441

IUPACN-(4-carbamimidoylphenyl)-2,3,3-trimethylbutanamide
SMILES[H]/N=C(\N)c1ccc(NC(=O)C(C)C(C)(C)C)cc1
InChIInChI=1S/C14H21N3O/c1-9(14(2,3)4)13(18)17-11-7-5-10(6-8-11)12(15)16/h5-9H,1-4H3,(H3,15,16)(H,17,18)
InChIKeyZFPKWPQNJTTWBH-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.59
Rot. Bonds3

About N-(4-carbamimidoylphenyl)-2,3,3-trimethylbutanamide

N-(4-carbamimidoylphenyl)-2,3,3-trimethylbutanamide (PubChem CID 143855441) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is N-(4-carbamimidoylphenyl)-2,3,3-trimethylbutanamide.

Molecular Properties

Compound NameN-(4-carbamimidoylphenyl)-2,3,3-trimethylbutanamide
PubChem CID143855441
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC NameN-(4-carbamimidoylphenyl)-2,3,3-trimethylbutanamide
SMILES[H]/N=C(\N)c1ccc(NC(=O)C(C)C(C)(C)C)cc1
InChIInChI=1S/C14H21N3O/c1-9(14(2,3)4)13(18)17-11-7-5-10(6-8-11)12(15)16/h5-9H,1-4H3,(H3,15,16)(H,17,18)
InChIKeyZFPKWPQNJTTWBH-UHFFFAOYSA-N
XLogP2.59
TPSA78.97 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(4-aminophenyl)-2,3,3-trimethylbutanamide
CID 89148503
N-(4-carbamimidoylphenyl)acetamide;hydrochloride
CID 171776366
N'-(4-carbamimidoylphenyl)propanediamide
CID 142702544
4-(2-hydroxypropylamino)benzenecarboximidamide
CID 82240553
2-methyl-2-[4-(2,3,3-trimethylbutanoylamino)phenyl]propanoic acid
CID 120688065
1-(4-carbamimidoylphenyl)-3-(4-chlorophenyl)urea
CID 2014
(Z)-N-(4-carbamimidoylphenyl)-2-[(Z)-hexadec-7-enyl]icos-11-enamide
CID 138500389
N,N'-bis(4-carbamimidoylphenyl)pentanediamide;dihydrochloride
CID 15954191
N,N'-bis(4-carbamimidoylphenyl)dodecanediamide
CID 46883527
4-[2-(4-carbamimidoylanilino)ethylamino]benzenecarboximidamide;dihydrochloride
CID 46837859
benzyl 2-benzyl-3-(4-carbamimidoylanilino)-3-oxopropanoate
CID 59110673
4-[[(2S)-2-amino-3-methylbutanoyl]amino]benzamide
CID 22690703

Frequently Asked Questions

What is the IUPAC name of N-(4-carbamimidoylphenyl)-2,3,3-trimethylbutanamide?
The IUPAC name of N-(4-carbamimidoylphenyl)-2,3,3-trimethylbutanamide (CID 143855441) is N-(4-carbamimidoylphenyl)-2,3,3-trimethylbutanamide.
What is the SMILES notation for N-(4-carbamimidoylphenyl)-2,3,3-trimethylbutanamide?
The canonical SMILES for N-(4-carbamimidoylphenyl)-2,3,3-trimethylbutanamide is [H]/N=C(\N)c1ccc(NC(=O)C(C)C(C)(C)C)cc1.
What is the InChIKey of N-(4-carbamimidoylphenyl)-2,3,3-trimethylbutanamide?
The InChIKey is ZFPKWPQNJTTWBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O/c1-9(14(2,3)4)13(18)17-11-7-5-10(6-8-11)12(15)16/h5-9H,1-4H3,(H3,15,16)(H,17,18).
What are the key properties of N-(4-carbamimidoylphenyl)-2,3,3-trimethylbutanamide?
N-(4-carbamimidoylphenyl)-2,3,3-trimethylbutanamide has a molecular weight of 247.34 g/mol, XLogP of 2.59, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-carbamimidoylphenyl)-2,3,3-trimethylbutanamide is sourced from PubChem (CID 143855441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).