2-(N'-hydroxycarbamimidoyl)-N-[(2-methylphenyl)methyl]pentanamide

C14H21N3O2 — CID 76925362

IUPAC2-(N'-hydroxycarbamimidoyl)-N-[(2-methylphenyl)methyl]pentanamide
SMILESCCCC(C(=O)NCc1ccccc1C)C(N)=NO
InChIInChI=1S/C14H21N3O2/c1-3-6-12(13(15)17-19)14(18)16-9-11-8-5-4-7-10(11)2/h4-5,7-8,12,19H,3,6,9H2,1-2H3,(H2,15,17)(H,16,18)
InChIKeyCOBJSHXNCSKEKQ-UHFFFAOYSA-N
MW263.34 g/mol
LogP1.77
Rot. Bonds6

About 2-(N'-hydroxycarbamimidoyl)-N-[(2-methylphenyl)methyl]pentanamide

2-(N'-hydroxycarbamimidoyl)-N-[(2-methylphenyl)methyl]pentanamide (PubChem CID 76925362) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 2-(N'-hydroxycarbamimidoyl)-N-[(2-methylphenyl)methyl]pentanamide.

Molecular Properties

Compound Name2-(N'-hydroxycarbamimidoyl)-N-[(2-methylphenyl)methyl]pentanamide
PubChem CID76925362
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name2-(N'-hydroxycarbamimidoyl)-N-[(2-methylphenyl)methyl]pentanamide
SMILESCCCC(C(=O)NCc1ccccc1C)C(N)=NO
InChIInChI=1S/C14H21N3O2/c1-3-6-12(13(15)17-19)14(18)16-9-11-8-5-4-7-10(11)2/h4-5,7-8,12,19H,3,6,9H2,1-2H3,(H2,15,17)(H,16,18)
InChIKeyCOBJSHXNCSKEKQ-UHFFFAOYSA-N
XLogP1.77
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 ≤ 51.77
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-fluorophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)pentanamide
CID 76925463
N-(2-ethylphenyl)-2-(N'-hydroxycarbamimidoyl)pentanamide
CID 76924737
2-(N'-hydroxycarbamimidoyl)-N-(3-phenylpropyl)pentanamide
CID 76925665
2-(N'-hydroxycarbamimidoyl)-N-[(2-methylpyrimidin-4-yl)methyl]pentanamide
CID 76927158
N-[(3,4-difluorophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)pentanamide
CID 76926592
2-(N'-hydroxycarbamimidoyl)-N-(1,2-oxazol-5-ylmethyl)pentanamide
CID 114186807
N-(1,3-benzodioxol-5-ylmethyl)-2-(N'-hydroxycarbamimidoyl)pentanamide
CID 76977173
2-(N'-hydroxycarbamimidoyl)-N-[[2-(trifluoromethyl)phenyl]methyl]butanamide
CID 76975567
2-(N'-hydroxycarbamimidoyl)-N-(2-phenylcyclopropyl)pentanamide
CID 76923919
(2S)-2-amino-N-[(2-methylphenyl)methyl]butanamide;hydrochloride
CID 119270636
N-(4-acetamidophenyl)-2-(N'-hydroxycarbamimidoyl)pentanamide
CID 76926369
N-[2-(dimethylamino)phenyl]-2-[(Z)-N'-hydroxycarbamimidoyl]pentanamide
CID 106760589

Frequently Asked Questions

What is the IUPAC name of 2-(N'-hydroxycarbamimidoyl)-N-[(2-methylphenyl)methyl]pentanamide?
The IUPAC name of 2-(N'-hydroxycarbamimidoyl)-N-[(2-methylphenyl)methyl]pentanamide (CID 76925362) is 2-(N'-hydroxycarbamimidoyl)-N-[(2-methylphenyl)methyl]pentanamide.
What is the SMILES notation for 2-(N'-hydroxycarbamimidoyl)-N-[(2-methylphenyl)methyl]pentanamide?
The canonical SMILES for 2-(N'-hydroxycarbamimidoyl)-N-[(2-methylphenyl)methyl]pentanamide is CCCC(C(=O)NCc1ccccc1C)C(N)=NO.
What is the InChIKey of 2-(N'-hydroxycarbamimidoyl)-N-[(2-methylphenyl)methyl]pentanamide?
The InChIKey is COBJSHXNCSKEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-3-6-12(13(15)17-19)14(18)16-9-11-8-5-4-7-10(11)2/h4-5,7-8,12,19H,3,6,9H2,1-2H3,(H2,15,17)(H,16,18).
What are the key properties of 2-(N'-hydroxycarbamimidoyl)-N-[(2-methylphenyl)methyl]pentanamide?
2-(N'-hydroxycarbamimidoyl)-N-[(2-methylphenyl)methyl]pentanamide has a molecular weight of 263.34 g/mol, XLogP of 1.77, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N'-hydroxycarbamimidoyl)-N-[(2-methylphenyl)methyl]pentanamide is sourced from PubChem (CID 76925362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).