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

C13H20N4O2 — CID 107800954

IUPAC1,1-diethyl-3-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]urea
SMILESCCN(CC)C(=O)Nc1cccc(C)c1/C(N)=N/O
InChIInChI=1S/C13H20N4O2/c1-4-17(5-2)13(18)15-10-8-6-7-9(3)11(10)12(14)16-19/h6-8,19H,4-5H2,1-3H3,(H2,14,16)(H,15,18)
InChIKeyZXRPNSBOWXVJPN-UHFFFAOYSA-N
MW264.33 g/mol
LogP1.96
Rot. Bonds4

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

1,1-diethyl-3-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]urea (PubChem CID 107800954) has the molecular formula C13H20N4O2 and a molecular weight of 264.33 g/mol. Its IUPAC name is 1,1-diethyl-3-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]urea.

Molecular Properties

Compound Name1,1-diethyl-3-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]urea
PubChem CID107800954
Molecular FormulaC13H20N4O2
Molecular Weight264.33 g/mol
Exact Mass264.16
IUPAC Name1,1-diethyl-3-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]urea
SMILESCCN(CC)C(=O)Nc1cccc(C)c1/C(N)=N/O
InChIInChI=1S/C13H20N4O2/c1-4-17(5-2)13(18)15-10-8-6-7-9(3)11(10)12(14)16-19/h6-8,19H,4-5H2,1-3H3,(H2,14,16)(H,15,18)
InChIKeyZXRPNSBOWXVJPN-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'}

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Related Compounds

3-(2-carbamothioyl-3-methylphenyl)-1,1-diethylurea
CID 107798930
N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]propanamide
CID 107800793
1,1-diethyl-3-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]urea
CID 79162284
N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]-2-methoxyacetamide
CID 107800785
N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]-3,3-dimethylbutanamide
CID 107800916
N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]-3-methylthiophene-2-carboxamide
CID 107800790
N'-hydroxy-2,6-dimethylbenzenecarboximidamide
CID 6299742
N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]-2,2-dimethylcyclopropane-1-carboxamide
CID 107800827
N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]-2,5-dimethylpyrazole-3-carboxamide
CID 107800757
2-(diethylcarbamoylamino)-6-fluorobenzoic acid
CID 61187513
N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]bicyclo[4.1.0]heptane-7-carboxamide
CID 107800886
N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]-2-(oxolan-2-yl)acetamide
CID 107800881

Frequently Asked Questions

What is the IUPAC name of 1,1-diethyl-3-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]urea?
The IUPAC name of 1,1-diethyl-3-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]urea (CID 107800954) is 1,1-diethyl-3-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]urea.
What is the SMILES notation for 1,1-diethyl-3-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]urea?
The canonical SMILES for 1,1-diethyl-3-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]urea is CCN(CC)C(=O)Nc1cccc(C)c1/C(N)=N/O.
What is the InChIKey of 1,1-diethyl-3-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]urea?
The InChIKey is ZXRPNSBOWXVJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2/c1-4-17(5-2)13(18)15-10-8-6-7-9(3)11(10)12(14)16-19/h6-8,19H,4-5H2,1-3H3,(H2,14,16)(H,15,18).
What are the key properties of 1,1-diethyl-3-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]urea?
1,1-diethyl-3-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-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-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]urea is sourced from PubChem (CID 107800954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).