2-(N'-hydroxycarbamimidoyl)-N-(4-methoxy-2-methylphenyl)-3-methylbutanamide

C14H21N3O3 — CID 76951056

IUPAC2-(N'-hydroxycarbamimidoyl)-N-(4-methoxy-2-methylphenyl)-3-methylbutanamide
SMILESCOc1ccc(NC(=O)C(C(N)=NO)C(C)C)c(C)c1
InChIInChI=1S/C14H21N3O3/c1-8(2)12(13(15)17-19)14(18)16-11-6-5-10(20-4)7-9(11)3/h5-8,12,19H,1-4H3,(H2,15,17)(H,16,18)
InChIKeyNVVMLJPDNAXTAQ-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.96
Rot. Bonds5

About 2-(N'-hydroxycarbamimidoyl)-N-(4-methoxy-2-methylphenyl)-3-methylbutanamide

2-(N'-hydroxycarbamimidoyl)-N-(4-methoxy-2-methylphenyl)-3-methylbutanamide (PubChem CID 76951056) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-(N'-hydroxycarbamimidoyl)-N-(4-methoxy-2-methylphenyl)-3-methylbutanamide.

Molecular Properties

Compound Name2-(N'-hydroxycarbamimidoyl)-N-(4-methoxy-2-methylphenyl)-3-methylbutanamide
PubChem CID76951056
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name2-(N'-hydroxycarbamimidoyl)-N-(4-methoxy-2-methylphenyl)-3-methylbutanamide
SMILESCOc1ccc(NC(=O)C(C(N)=NO)C(C)C)c(C)c1
InChIInChI=1S/C14H21N3O3/c1-8(2)12(13(15)17-19)14(18)16-11-6-5-10(20-4)7-9(11)3/h5-8,12,19H,1-4H3,(H2,15,17)(H,16,18)
InChIKeyNVVMLJPDNAXTAQ-UHFFFAOYSA-N
XLogP1.96
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-bromo-5-methoxyphenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
CID 77069948
N-(4-fluoro-2-methylphenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
CID 76925915
N-(4-methoxy-2-methylphenyl)-2-sulfanylpropanamide
CID 107028771
4-(4-methoxy-2-methylanilino)-2,3-dimethyl-4-oxobutanoic acid
CID 103498313
2-cyano-N-(4-methoxy-2-methylphenyl)-3-methylbutanamide
CID 55129910
1-(4-methoxy-2-methylphenyl)-3-propan-2-ylurea
CID 115606016
1-amino-3-(4-methoxy-2-methylphenyl)urea
CID 62872642
1-[(Z)-N'-hydroxycarbamimidoyl]-N-(4-methoxy-2-methylphenyl)cyclobutane-1-carboxamide
CID 80597046
2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(4-propan-2-yloxyphenyl)butanamide
CID 76925332
N-(2-bromo-5-chloro-4-methylphenyl)-2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylbutanamide
CID 104724960
propan-2-yl N-(4-methoxy-2-methylphenyl)carbamate
CID 116655687
N-(5-bromo-2,4-difluorophenyl)-2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylbutanamide
CID 102854625

Frequently Asked Questions

What is the IUPAC name of 2-(N'-hydroxycarbamimidoyl)-N-(4-methoxy-2-methylphenyl)-3-methylbutanamide?
The IUPAC name of 2-(N'-hydroxycarbamimidoyl)-N-(4-methoxy-2-methylphenyl)-3-methylbutanamide (CID 76951056) is 2-(N'-hydroxycarbamimidoyl)-N-(4-methoxy-2-methylphenyl)-3-methylbutanamide.
What is the SMILES notation for 2-(N'-hydroxycarbamimidoyl)-N-(4-methoxy-2-methylphenyl)-3-methylbutanamide?
The canonical SMILES for 2-(N'-hydroxycarbamimidoyl)-N-(4-methoxy-2-methylphenyl)-3-methylbutanamide is COc1ccc(NC(=O)C(C(N)=NO)C(C)C)c(C)c1.
What is the InChIKey of 2-(N'-hydroxycarbamimidoyl)-N-(4-methoxy-2-methylphenyl)-3-methylbutanamide?
The InChIKey is NVVMLJPDNAXTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-8(2)12(13(15)17-19)14(18)16-11-6-5-10(20-4)7-9(11)3/h5-8,12,19H,1-4H3,(H2,15,17)(H,16,18).
What are the key properties of 2-(N'-hydroxycarbamimidoyl)-N-(4-methoxy-2-methylphenyl)-3-methylbutanamide?
2-(N'-hydroxycarbamimidoyl)-N-(4-methoxy-2-methylphenyl)-3-methylbutanamide has a molecular weight of 279.34 g/mol, XLogP of 1.96, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N'-hydroxycarbamimidoyl)-N-(4-methoxy-2-methylphenyl)-3-methylbutanamide is sourced from PubChem (CID 76951056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).