2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(2-phenylethyl)butanamide

C14H21N3O2 — CID 76925756

IUPAC2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(2-phenylethyl)butanamide
SMILESCC(C)C(C(=O)NCCc1ccccc1)C(N)=NO
InChIInChI=1S/C14H21N3O2/c1-10(2)12(13(15)17-19)14(18)16-9-8-11-6-4-3-5-7-11/h3-7,10,12,19H,8-9H2,1-2H3,(H2,15,17)(H,16,18)
InChIKeyXIJSDKGDGRQOSO-UHFFFAOYSA-N
MW263.34 g/mol
LogP1.36
Rot. Bonds6

About 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(2-phenylethyl)butanamide

2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(2-phenylethyl)butanamide (PubChem CID 76925756) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(2-phenylethyl)butanamide.

Molecular Properties

Compound Name2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(2-phenylethyl)butanamide
PubChem CID76925756
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(2-phenylethyl)butanamide
SMILESCC(C)C(C(=O)NCCc1ccccc1)C(N)=NO
InChIInChI=1S/C14H21N3O2/c1-10(2)12(13(15)17-19)14(18)16-9-8-11-6-4-3-5-7-11/h3-7,10,12,19H,8-9H2,1-2H3,(H2,15,17)(H,16,18)
InChIKeyXIJSDKGDGRQOSO-UHFFFAOYSA-N
XLogP1.36
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.36
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-chlorophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
CID 76946155
N-[2-(carbamoylamino)ethyl]-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
CID 83112952
2-methyl-N-(2-phenylethyl)propanamide;dihydrochloride
CID 174557988
2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(thiophen-3-ylmethyl)butanamide
CID 76988786
N-(5-amino-5-oxopentyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
CID 106240194
N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3-phenylpropanamide
CID 55102577
2-(N'-hydroxycarbamimidoyl)-N-(3-phenylpropyl)pentanamide
CID 76925665
2-[2-(4-fluorophenyl)ethylcarbamoyl]-3-methylbutanoic acid
CID 115186267
(2S)-2-amino-3,3-dimethyl-N-(2-phenylethyl)butanamide;hydrochloride
CID 119670070
2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(5-methylhexyl)butanamide
CID 113287774
2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(2-propan-2-yloxyethyl)butanamide
CID 104764610
2-(N'-hydroxycarbamimidoyl)-3-methyl-N-[2-(3-methylphenoxy)ethyl]butanamide
CID 76923611

Frequently Asked Questions

What is the IUPAC name of 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(2-phenylethyl)butanamide?
The IUPAC name of 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(2-phenylethyl)butanamide (CID 76925756) is 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(2-phenylethyl)butanamide.
What is the SMILES notation for 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(2-phenylethyl)butanamide?
The canonical SMILES for 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(2-phenylethyl)butanamide is CC(C)C(C(=O)NCCc1ccccc1)C(N)=NO.
What is the InChIKey of 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(2-phenylethyl)butanamide?
The InChIKey is XIJSDKGDGRQOSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-10(2)12(13(15)17-19)14(18)16-9-8-11-6-4-3-5-7-11/h3-7,10,12,19H,8-9H2,1-2H3,(H2,15,17)(H,16,18).
What are the key properties of 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(2-phenylethyl)butanamide?
2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(2-phenylethyl)butanamide has a molecular weight of 263.34 g/mol, XLogP of 1.36, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(2-phenylethyl)butanamide is sourced from PubChem (CID 76925756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).