N-(4-tert-butylphenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide

C16H25N3O2 — CID 76926907

IUPACN-(4-tert-butylphenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
SMILESCC(C)C(C(=O)Nc1ccc(C(C)(C)C)cc1)C(N)=NO
InChIInChI=1S/C16H25N3O2/c1-10(2)13(14(17)19-21)15(20)18-12-8-6-11(7-9-12)16(3,4)5/h6-10,13,21H,1-5H3,(H2,17,19)(H,18,20)
InChIKeyDHQWWNPKRNJXKS-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.94
Rot. Bonds4

About N-(4-tert-butylphenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide

N-(4-tert-butylphenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide (PubChem CID 76926907) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
PubChem CID76926907
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC NameN-(4-tert-butylphenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
SMILESCC(C)C(C(=O)Nc1ccc(C(C)(C)C)cc1)C(N)=NO
InChIInChI=1S/C16H25N3O2/c1-10(2)13(14(17)19-21)15(20)18-12-8-6-11(7-9-12)16(3,4)5/h6-10,13,21H,1-5H3,(H2,17,19)(H,18,20)
InChIKeyDHQWWNPKRNJXKS-UHFFFAOYSA-N
XLogP2.94
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.94
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

3-amino-N-(4-tert-butylphenyl)-3-hydroxyimino-2-methylpropanamide
CID 76926765
2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(4-propan-2-yloxyphenyl)butanamide
CID 76925332
N-(3-bromo-4-methylphenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
CID 77011754
2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(3-methylphenyl)butanamide
CID 76925473
N-(4-bromo-3-chlorophenyl)-2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylbutanamide
CID 107615226
N-(3-fluoro-4-methoxyphenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
CID 76925497
2-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-(2-methylsulfanylphenyl)butanamide
CID 107645748
4-tert-butyl-N-[4-(N'-hydroxycarbamimidoyl)phenyl]benzamide
CID 2908825
N-(4-tert-butylphenyl)-4-(2-methylpropanoylamino)benzamide
CID 39088297
(2S)-2-amino-N-(4-tert-butylphenyl)-3-methylpentanamide
CID 22690860
N-(4-fluoro-2-methylphenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
CID 76925915
2-(N'-hydroxycarbamimidoyl)-N-[4-(trifluoromethyl)phenyl]pentanamide
CID 76924719

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide?
The IUPAC name of N-(4-tert-butylphenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide (CID 76926907) is N-(4-tert-butylphenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide?
The canonical SMILES for N-(4-tert-butylphenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide is CC(C)C(C(=O)Nc1ccc(C(C)(C)C)cc1)C(N)=NO.
What is the InChIKey of N-(4-tert-butylphenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide?
The InChIKey is DHQWWNPKRNJXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-10(2)13(14(17)19-21)15(20)18-12-8-6-11(7-9-12)16(3,4)5/h6-10,13,21H,1-5H3,(H2,17,19)(H,18,20).
What are the key properties of N-(4-tert-butylphenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide?
N-(4-tert-butylphenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide has a molecular weight of 291.39 g/mol, XLogP of 2.94, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide is sourced from PubChem (CID 76926907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).