1,1-diethyl-3-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]urea

C13H20N4O2 — CID 79162284

IUPAC1,1-diethyl-3-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]urea
SMILESCCN(CC)C(=O)Nc1cc(C(N)=NO)ccc1C
InChIInChI=1S/C13H20N4O2/c1-4-17(5-2)13(18)15-11-8-10(12(14)16-19)7-6-9(11)3/h6-8,19H,4-5H2,1-3H3,(H2,14,16)(H,15,18)
InChIKeyPRLKGMBTYVWSTI-UHFFFAOYSA-N
MW264.33 g/mol
LogP1.96
Rot. Bonds4

About 1,1-diethyl-3-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]urea

1,1-diethyl-3-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]urea (PubChem CID 79162284) has the molecular formula C13H20N4O2 and a molecular weight of 264.33 g/mol. Its IUPAC name is 1,1-diethyl-3-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]urea.

Molecular Properties

Compound Name1,1-diethyl-3-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]urea
PubChem CID79162284
Molecular FormulaC13H20N4O2
Molecular Weight264.33 g/mol
Exact Mass264.16
IUPAC Name1,1-diethyl-3-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]urea
SMILESCCN(CC)C(=O)Nc1cc(C(N)=NO)ccc1C
InChIInChI=1S/C13H20N4O2/c1-4-17(5-2)13(18)15-11-8-10(12(14)16-19)7-6-9(11)3/h6-8,19H,4-5H2,1-3H3,(H2,14,16)(H,15,18)
InChIKeyPRLKGMBTYVWSTI-UHFFFAOYSA-N
XLogP1.96
TPSA90.95 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 51.96
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'}

Analyze 1,1-diethyl-3-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]carbamate
CID 76935517
N-[5-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]butanamide
CID 62104147
1,1-diethyl-3-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]urea
CID 107800954
butyl N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]carbamate
CID 154299671
N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]-4-iodobenzamide
CID 76935496
4-bromo-N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]benzamide
CID 76935592
3-bromo-N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]benzamide
CID 76935570
5-ethyl-N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]furan-2-carboxamide
CID 79085708
N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]furan-3-carboxamide
CID 76935512
N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]-2,5-dimethylpyrazole-3-carboxamide
CID 77112237
N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]-4,5-dimethylthiophene-2-carboxamide
CID 77061535
2-cyclohexyl-N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]acetamide
CID 76935492

Frequently Asked Questions

What is the IUPAC name of 1,1-diethyl-3-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]urea?
The IUPAC name of 1,1-diethyl-3-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]urea (CID 79162284) is 1,1-diethyl-3-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]urea.
What is the SMILES notation for 1,1-diethyl-3-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]urea?
The canonical SMILES for 1,1-diethyl-3-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]urea is CCN(CC)C(=O)Nc1cc(C(N)=NO)ccc1C.
What is the InChIKey of 1,1-diethyl-3-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]urea?
The InChIKey is PRLKGMBTYVWSTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2/c1-4-17(5-2)13(18)15-11-8-10(12(14)16-19)7-6-9(11)3/h6-8,19H,4-5H2,1-3H3,(H2,14,16)(H,15,18).
What are the key properties of 1,1-diethyl-3-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]urea?
1,1-diethyl-3-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]urea has a molecular weight of 264.33 g/mol, XLogP of 1.96, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethyl-3-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]urea is sourced from PubChem (CID 79162284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).