1-[bis(dimethylamino)methylidene]-3-(2-ethyl-6-methylphenyl)urea;hydrochloride

C15H25ClN4O — CID 3050632

IUPAC1-[bis(dimethylamino)methylidene]-3-(2-ethyl-6-methylphenyl)urea;hydrochloride
SMILESCCc1cccc(C)c1NC(=O)N=C(N(C)C)N(C)C.Cl
InChIInChI=1S/C15H24N4O.ClH/c1-7-12-10-8-9-11(2)13(12)16-14(20)17-15(18(3)4)19(5)6;/h8-10H,7H2,1-6H3,(H,16,20);1H
InChIKeyLMZYBNNSYNOAOY-UHFFFAOYSA-N
MW312.85 g/mol
LogP2.99
Rot. Bonds2

About 1-[bis(dimethylamino)methylidene]-3-(2-ethyl-6-methylphenyl)urea;hydrochloride

1-[bis(dimethylamino)methylidene]-3-(2-ethyl-6-methylphenyl)urea;hydrochloride (PubChem CID 3050632) has the molecular formula C15H25ClN4O and a molecular weight of 312.85 g/mol. Its IUPAC name is 1-[bis(dimethylamino)methylidene]-3-(2-ethyl-6-methylphenyl)urea;hydrochloride.

Molecular Properties

Compound Name1-[bis(dimethylamino)methylidene]-3-(2-ethyl-6-methylphenyl)urea;hydrochloride
PubChem CID3050632
Molecular FormulaC15H25ClN4O
Molecular Weight312.85 g/mol
Exact Mass312.17
IUPAC Name1-[bis(dimethylamino)methylidene]-3-(2-ethyl-6-methylphenyl)urea;hydrochloride
SMILESCCc1cccc(C)c1NC(=O)N=C(N(C)C)N(C)C.Cl
InChIInChI=1S/C15H24N4O.ClH/c1-7-12-10-8-9-11(2)13(12)16-14(20)17-15(18(3)4)19(5)6;/h8-10H,7H2,1-6H3,(H,16,20);1H
InChIKeyLMZYBNNSYNOAOY-UHFFFAOYSA-N
XLogP2.99
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.85
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[bis(dimethylamino)methylidene]-3-(2-ethyl-6-methylphenyl)urea
CID 3050633
1-[bis(dimethylamino)methylidene]-3-(2,6-dimethylphenyl)urea
CID 3050627
N,N'-bis(2-ethyl-6-methylphenyl)oxamide
CID 3725747
2-(dimethylamino)ethyl N-(2-ethyl-6-methylphenyl)carbamate
CID 44722433
(E)-N,N'-bis(2-ethyl-6-methylphenyl)but-2-enediamide
CID 17407260
1-(diaminomethylidene)-3-(2,6-dimethylphenyl)urea;hydrochloride
CID 3052078
1-(2-ethyl-6-methylphenyl)-2-methylguanidine
CID 62378878
N-(2-ethyl-6-methylphenyl)-4-oxopentanamide
CID 11839711
4-[[2-(2-ethyl-6-methylanilino)-2-oxoethyl]amino]-N,N-dimethylbenzamide
CID 26527454
N-tert-butyl-N'-(2-ethyl-6-methylphenyl)-2,2-dimethylpropanediamide
CID 108965978
1-(2-ethyl-6-methylphenyl)-3-(N'-methylcarbamimidoyl)urea
CID 3049597
N-(2-ethyl-6-methylphenyl)-N',N'-dipropyloxamide
CID 108512105

Frequently Asked Questions

What is the IUPAC name of 1-[bis(dimethylamino)methylidene]-3-(2-ethyl-6-methylphenyl)urea;hydrochloride?
The IUPAC name of 1-[bis(dimethylamino)methylidene]-3-(2-ethyl-6-methylphenyl)urea;hydrochloride (CID 3050632) is 1-[bis(dimethylamino)methylidene]-3-(2-ethyl-6-methylphenyl)urea;hydrochloride.
What is the SMILES notation for 1-[bis(dimethylamino)methylidene]-3-(2-ethyl-6-methylphenyl)urea;hydrochloride?
The canonical SMILES for 1-[bis(dimethylamino)methylidene]-3-(2-ethyl-6-methylphenyl)urea;hydrochloride is CCc1cccc(C)c1NC(=O)N=C(N(C)C)N(C)C.Cl.
What is the InChIKey of 1-[bis(dimethylamino)methylidene]-3-(2-ethyl-6-methylphenyl)urea;hydrochloride?
The InChIKey is LMZYBNNSYNOAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O.ClH/c1-7-12-10-8-9-11(2)13(12)16-14(20)17-15(18(3)4)19(5)6;/h8-10H,7H2,1-6H3,(H,16,20);1H.
What are the key properties of 1-[bis(dimethylamino)methylidene]-3-(2-ethyl-6-methylphenyl)urea;hydrochloride?
1-[bis(dimethylamino)methylidene]-3-(2-ethyl-6-methylphenyl)urea;hydrochloride has a molecular weight of 312.85 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(dimethylamino)methylidene]-3-(2-ethyl-6-methylphenyl)urea;hydrochloride is sourced from PubChem (CID 3050632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).