1,3-diamino-1-(2,3-dimethylphenyl)-3-methylurea;ethane

C12H22N4O — CID 144597779

IUPAC1,3-diamino-1-(2,3-dimethylphenyl)-3-methylurea;ethane
SMILESCC.Cc1cccc(N(N)C(=O)N(C)N)c1C
InChIInChI=1S/C10H16N4O.C2H6/c1-7-5-4-6-9(8(7)2)14(12)10(15)13(3)11;1-2/h4-6H,11-12H2,1-3H3;1-2H3
InChIKeyLNCQNPADRAMIRE-UHFFFAOYSA-N
MW238.33 g/mol
LogP1.94
Rot. Bonds1

About 1,3-diamino-1-(2,3-dimethylphenyl)-3-methylurea;ethane

1,3-diamino-1-(2,3-dimethylphenyl)-3-methylurea;ethane (PubChem CID 144597779) has the molecular formula C12H22N4O and a molecular weight of 238.33 g/mol. Its IUPAC name is 1,3-diamino-1-(2,3-dimethylphenyl)-3-methylurea;ethane.

Molecular Properties

Compound Name1,3-diamino-1-(2,3-dimethylphenyl)-3-methylurea;ethane
PubChem CID144597779
Molecular FormulaC12H22N4O
Molecular Weight238.33 g/mol
Exact Mass238.18
IUPAC Name1,3-diamino-1-(2,3-dimethylphenyl)-3-methylurea;ethane
SMILESCC.Cc1cccc(N(N)C(=O)N(C)N)c1C
InChIInChI=1S/C10H16N4O.C2H6/c1-7-5-4-6-9(8(7)2)14(12)10(15)13(3)11;1-2/h4-6H,11-12H2,1-3H3;1-2H3
InChIKeyLNCQNPADRAMIRE-UHFFFAOYSA-N
XLogP1.94
TPSA75.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,3-diamino-1-[2-(methoxymethyl)-3-methylphenyl]-3-methylurea
CID 129110313
1,3-diamino-1-[2-(bromomethyl)phenyl]-3-methylurea
CID 134360567
2-bromo-N-(2,3-dimethylphenyl)-N-methylacetamide
CID 10682477
[3-(N-carboxy-2,3-dimethylanilino)-2-methylphenyl]-(2,3-dimethylphenyl)carbamic acid
CID 174980910
1,3-diamino-1-[2-[(4-bromo-2,5-dimethylphenoxy)methyl]-3-methylphenyl]-3-methylurea
CID 139453824
1,3-diamino-1-(2-iodo-3-propan-2-yloxyphenyl)-3-methylurea
CID 155217818
N,2,3-trimethyl-N-silylaniline
CID 137327271
3-(2,6-dimethylphenoxy)-N-methylpropanehydrazide
CID 116820445
1,3-diamino-1-[3-ethylsulfanyl-2-(hydroxymethyl)phenyl]-3-methylurea
CID 155236408
1-amino-3-(diaminomethylidene)-1-(2,3-dimethylphenyl)guanidine
CID 141113276
1,3-diamino-1-[3-ethyl-2-[(6-methyl-2-pyridinyl)oxymethyl]phenyl]-3-methylurea
CID 134547960
2-amino-N-(2,3-dimethylphenyl)-N-ethylacetamide
CID 28794703

Frequently Asked Questions

What is the IUPAC name of 1,3-diamino-1-(2,3-dimethylphenyl)-3-methylurea;ethane?
The IUPAC name of 1,3-diamino-1-(2,3-dimethylphenyl)-3-methylurea;ethane (CID 144597779) is 1,3-diamino-1-(2,3-dimethylphenyl)-3-methylurea;ethane.
What is the SMILES notation for 1,3-diamino-1-(2,3-dimethylphenyl)-3-methylurea;ethane?
The canonical SMILES for 1,3-diamino-1-(2,3-dimethylphenyl)-3-methylurea;ethane is CC.Cc1cccc(N(N)C(=O)N(C)N)c1C.
What is the InChIKey of 1,3-diamino-1-(2,3-dimethylphenyl)-3-methylurea;ethane?
The InChIKey is LNCQNPADRAMIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O.C2H6/c1-7-5-4-6-9(8(7)2)14(12)10(15)13(3)11;1-2/h4-6H,11-12H2,1-3H3;1-2H3.
What are the key properties of 1,3-diamino-1-(2,3-dimethylphenyl)-3-methylurea;ethane?
1,3-diamino-1-(2,3-dimethylphenyl)-3-methylurea;ethane has a molecular weight of 238.33 g/mol, XLogP of 1.94, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diamino-1-(2,3-dimethylphenyl)-3-methylurea;ethane is sourced from PubChem (CID 144597779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).