1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-3-[4-[2-(dimethylamino)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea

C19H38N6O — CID 140900629

IUPAC1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-3-[4-[2-(dimethylamino)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea
SMILESCC1CC(NCCN(C)C)NC(NC(=O)NC2CCC3CCCC3C2)N1
InChIInChI=1S/C19H38N6O/c1-13-11-17(20-9-10-25(2)3)23-18(21-13)24-19(26)22-16-8-7-14-5-4-6-15(14)12-16/h13-18,20-21,23H,4-12H2,1-3H3,(H2,22,24,26)
InChIKeyIBXGRGHTSRTTLG-UHFFFAOYSA-N
MW366.55 g/mol
LogP0.99
Rot. Bonds6

About 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-3-[4-[2-(dimethylamino)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea

1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-3-[4-[2-(dimethylamino)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea (PubChem CID 140900629) has the molecular formula C19H38N6O and a molecular weight of 366.55 g/mol. Its IUPAC name is 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-3-[4-[2-(dimethylamino)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea.

Molecular Properties

Compound Name1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-3-[4-[2-(dimethylamino)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea
PubChem CID140900629
Molecular FormulaC19H38N6O
Molecular Weight366.55 g/mol
Exact Mass366.31
IUPAC Name1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-3-[4-[2-(dimethylamino)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea
SMILESCC1CC(NCCN(C)C)NC(NC(=O)NC2CCC3CCCC3C2)N1
InChIInChI=1S/C19H38N6O/c1-13-11-17(20-9-10-25(2)3)23-18(21-13)24-19(26)22-16-8-7-14-5-4-6-15(14)12-16/h13-18,20-21,23H,4-12H2,1-3H3,(H2,22,24,26)
InChIKeyIBXGRGHTSRTTLG-UHFFFAOYSA-N
XLogP0.99
TPSA80.46 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.55
LogP ≤ 50.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-3-[4-[2-(dimethylamino)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea with MolForge

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Related Compounds

1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-3-[4-methyl-6-(propylamino)-1,3-diazinan-2-yl]urea
CID 140900640
1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-6-yl)-3-[4-[2-(dimethylamino)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea
CID 153299899
1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-3-[4-(ethylamino)-6-methyl-1,3-diazinan-2-yl]urea
CID 140900445
1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]urea
CID 153299869
1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-3-[4-[2-(dimethylamino)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea
CID 142295412
1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-[4-(2,3-dihydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]urea
CID 149424836
1-[4-(2-hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3-methylcyclohexyl)urea
CID 140900468
2-[[2-(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-ylcarbamoylamino)-6-methyl-1,3-diazinan-4-yl]amino]-N,N-dimethylacetamide
CID 147014237
N-[2-[[2-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-6-ylcarbamoylamino)-6-methyl-1,3-diazinan-4-yl]amino]ethyl]acetamide;N-[3-[[2-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-6-ylcarbamoylamino)-6-methyl-1,3-diazinan-4-yl]amino]propyl]acetamide
CID 142295463
1-[4-(2-hydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-[3-(trifluoromethyl)cyclohexyl]urea
CID 140900458
1-(3,4-dichlorocyclohexyl)-3-[4-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]urea
CID 140900509
1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-3-[4-(2-aminoethylamino)-6-methyl-1,3-diazinan-2-yl]urea
CID 147515462

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-3-[4-[2-(dimethylamino)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea?
The IUPAC name of 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-3-[4-[2-(dimethylamino)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea (CID 140900629) is 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-3-[4-[2-(dimethylamino)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea.
What is the SMILES notation for 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-3-[4-[2-(dimethylamino)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea?
The canonical SMILES for 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-3-[4-[2-(dimethylamino)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea is CC1CC(NCCN(C)C)NC(NC(=O)NC2CCC3CCCC3C2)N1.
What is the InChIKey of 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-3-[4-[2-(dimethylamino)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea?
The InChIKey is IBXGRGHTSRTTLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38N6O/c1-13-11-17(20-9-10-25(2)3)23-18(21-13)24-19(26)22-16-8-7-14-5-4-6-15(14)12-16/h13-18,20-21,23H,4-12H2,1-3H3,(H2,22,24,26).
What are the key properties of 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-3-[4-[2-(dimethylamino)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea?
1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-3-[4-[2-(dimethylamino)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea has a molecular weight of 366.55 g/mol, XLogP of 0.99, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-3-[4-[2-(dimethylamino)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea is sourced from PubChem (CID 140900629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).