1-(3,4-dimethylphenyl)-3-[4-methyl-6-[2-(methylamino)ethylamino]-1,3-diazinan-2-yl]urea

C17H30N6O — CID 145146933

IUPAC1-(3,4-dimethylphenyl)-3-[4-methyl-6-[2-(methylamino)ethylamino]-1,3-diazinan-2-yl]urea
SMILESCNCCNC1CC(C)NC(NC(=O)Nc2ccc(C)c(C)c2)N1
InChIInChI=1S/C17H30N6O/c1-11-5-6-14(9-12(11)2)21-17(24)23-16-20-13(3)10-15(22-16)19-8-7-18-4/h5-6,9,13,15-16,18-20,22H,7-8,10H2,1-4H3,(H2,21,23,24)
InChIKeyGANYWHWOXOVDBS-UHFFFAOYSA-N
MW334.47 g/mol
LogP0.82
Rot. Bonds6

About 1-(3,4-dimethylphenyl)-3-[4-methyl-6-[2-(methylamino)ethylamino]-1,3-diazinan-2-yl]urea

1-(3,4-dimethylphenyl)-3-[4-methyl-6-[2-(methylamino)ethylamino]-1,3-diazinan-2-yl]urea (PubChem CID 145146933) has the molecular formula C17H30N6O and a molecular weight of 334.47 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-3-[4-methyl-6-[2-(methylamino)ethylamino]-1,3-diazinan-2-yl]urea.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-3-[4-methyl-6-[2-(methylamino)ethylamino]-1,3-diazinan-2-yl]urea
PubChem CID145146933
Molecular FormulaC17H30N6O
Molecular Weight334.47 g/mol
Exact Mass334.25
IUPAC Name1-(3,4-dimethylphenyl)-3-[4-methyl-6-[2-(methylamino)ethylamino]-1,3-diazinan-2-yl]urea
SMILESCNCCNC1CC(C)NC(NC(=O)Nc2ccc(C)c(C)c2)N1
InChIInChI=1S/C17H30N6O/c1-11-5-6-14(9-12(11)2)21-17(24)23-16-20-13(3)10-15(22-16)19-8-7-18-4/h5-6,9,13,15-16,18-20,22H,7-8,10H2,1-4H3,(H2,21,23,24)
InChIKeyGANYWHWOXOVDBS-UHFFFAOYSA-N
XLogP0.82
TPSA89.25 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.47
LogP ≤ 50.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-4-fluorophenyl)-3-[4-methyl-6-[2-(methylamino)ethylamino]-1,3-diazinan-2-yl]urea
CID 145147169
1-[4-methyl-6-[4-(methylamino)butylamino]-1,3-diazinan-2-yl]-3-naphthalen-2-ylurea
CID 134297686
1-[4-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-naphthalen-2-ylurea
CID 134297433
1-[4-(2-aminoethylamino)-6-methyl-1,3-diazinan-2-yl]-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)urea
CID 134297461
1-[4-(butylamino)-6-methyl-1,3-diazinan-2-yl]-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)urea
CID 134297482
N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-6-methyl-1,3-diazinan-4-yl]amino]propyl]acetamide
CID 145147032
1-[4-[3-(dimethylamino)propylamino]-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 145147122
1-[4-(2,3-dihydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-naphthalen-2-ylurea
CID 134297430
1-(4-methoxyphenyl)-3-[4-methyl-6-(2-piperidin-2-ylethylamino)-1,3-diazinan-2-yl]urea
CID 145146938
1-[4-(2-hydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 145146988
1-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(1-cyclooctyl-1,2,3,4-tetrahydroisoquinolin-6-yl)urea
CID 134297509
1-[4-[(2,2-difluoro-3-hydroxypropyl)amino]-6-methyl-1,3-diazinan-2-yl]-3-phenylurea
CID 145147158

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-3-[4-methyl-6-[2-(methylamino)ethylamino]-1,3-diazinan-2-yl]urea?
The IUPAC name of 1-(3,4-dimethylphenyl)-3-[4-methyl-6-[2-(methylamino)ethylamino]-1,3-diazinan-2-yl]urea (CID 145146933) is 1-(3,4-dimethylphenyl)-3-[4-methyl-6-[2-(methylamino)ethylamino]-1,3-diazinan-2-yl]urea.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-3-[4-methyl-6-[2-(methylamino)ethylamino]-1,3-diazinan-2-yl]urea?
The canonical SMILES for 1-(3,4-dimethylphenyl)-3-[4-methyl-6-[2-(methylamino)ethylamino]-1,3-diazinan-2-yl]urea is CNCCNC1CC(C)NC(NC(=O)Nc2ccc(C)c(C)c2)N1.
What is the InChIKey of 1-(3,4-dimethylphenyl)-3-[4-methyl-6-[2-(methylamino)ethylamino]-1,3-diazinan-2-yl]urea?
The InChIKey is GANYWHWOXOVDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N6O/c1-11-5-6-14(9-12(11)2)21-17(24)23-16-20-13(3)10-15(22-16)19-8-7-18-4/h5-6,9,13,15-16,18-20,22H,7-8,10H2,1-4H3,(H2,21,23,24).
What are the key properties of 1-(3,4-dimethylphenyl)-3-[4-methyl-6-[2-(methylamino)ethylamino]-1,3-diazinan-2-yl]urea?
1-(3,4-dimethylphenyl)-3-[4-methyl-6-[2-(methylamino)ethylamino]-1,3-diazinan-2-yl]urea has a molecular weight of 334.47 g/mol, XLogP of 0.82, 6 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-3-[4-methyl-6-[2-(methylamino)ethylamino]-1,3-diazinan-2-yl]urea is sourced from PubChem (CID 145146933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).