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

C18H35N5O — CID 140900640

IUPAC1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-3-[4-methyl-6-(propylamino)-1,3-diazinan-2-yl]urea
SMILESCCCNC1CC(C)NC(NC(=O)NC2CCC3CCCC3C2)N1
InChIInChI=1S/C18H35N5O/c1-3-9-19-16-10-12(2)20-17(22-16)23-18(24)21-15-8-7-13-5-4-6-14(13)11-15/h12-17,19-20,22H,3-11H2,1-2H3,(H2,21,23,24)
InChIKeyAPICCVYGSLKWPA-UHFFFAOYSA-N
MW337.51 g/mol
LogP1.84
Rot. Bonds5

About 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

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 (PubChem CID 140900640) has the molecular formula C18H35N5O and a molecular weight of 337.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-3-[4-methyl-6-(propylamino)-1,3-diazinan-2-yl]urea
PubChem CID140900640
Molecular FormulaC18H35N5O
Molecular Weight337.51 g/mol
Exact Mass337.28
IUPAC Name1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-3-[4-methyl-6-(propylamino)-1,3-diazinan-2-yl]urea
SMILESCCCNC1CC(C)NC(NC(=O)NC2CCC3CCCC3C2)N1
InChIInChI=1S/C18H35N5O/c1-3-9-19-16-10-12(2)20-17(22-16)23-18(24)21-15-8-7-13-5-4-6-14(13)11-15/h12-17,19-20,22H,3-11H2,1-2H3,(H2,21,23,24)
InChIKeyAPICCVYGSLKWPA-UHFFFAOYSA-N
XLogP1.84
TPSA77.22 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.51
LogP ≤ 51.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Related Compounds

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-(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
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-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
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
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-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3,4-diethylcyclohexyl)urea
CID 142295452
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
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
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

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-methyl-6-(propylamino)-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-methyl-6-(propylamino)-1,3-diazinan-2-yl]urea (CID 140900640) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCNC1CC(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-methyl-6-(propylamino)-1,3-diazinan-2-yl]urea?
The InChIKey is APICCVYGSLKWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N5O/c1-3-9-19-16-10-12(2)20-17(22-16)23-18(24)21-15-8-7-13-5-4-6-14(13)11-15/h12-17,19-20,22H,3-11H2,1-2H3,(H2,21,23,24).
What are the key properties of 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?
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 has a molecular weight of 337.51 g/mol, XLogP of 1.84, 5 rotatable bonds, 5 hydrogen bond donors, and 4 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-methyl-6-(propylamino)-1,3-diazinan-2-yl]urea is sourced from PubChem (CID 140900640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).