1-(3,4-dimethylcyclohexyl)-3-[4-(2-hydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]urea

C17H35N5O2 — CID 140900411

IUPAC1-(3,4-dimethylcyclohexyl)-3-[4-(2-hydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]urea
SMILESCC(O)CNC1CC(C)NC(NC(=O)NC2CCC(C)C(C)C2)N1
InChIInChI=1S/C17H35N5O2/c1-10-5-6-14(7-11(10)2)20-17(24)22-16-19-12(3)8-15(21-16)18-9-13(4)23/h10-16,18-19,21,23H,5-9H2,1-4H3,(H2,20,22,24)
InChIKeyYYMJIVJRTLDVOW-UHFFFAOYSA-N
MW341.50 g/mol
LogP0.66
Rot. Bonds5

About 1-(3,4-dimethylcyclohexyl)-3-[4-(2-hydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]urea

1-(3,4-dimethylcyclohexyl)-3-[4-(2-hydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]urea (PubChem CID 140900411) has the molecular formula C17H35N5O2 and a molecular weight of 341.50 g/mol. Its IUPAC name is 1-(3,4-dimethylcyclohexyl)-3-[4-(2-hydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]urea.

Molecular Properties

Compound Name1-(3,4-dimethylcyclohexyl)-3-[4-(2-hydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]urea
PubChem CID140900411
Molecular FormulaC17H35N5O2
Molecular Weight341.50 g/mol
Exact Mass341.28
IUPAC Name1-(3,4-dimethylcyclohexyl)-3-[4-(2-hydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]urea
SMILESCC(O)CNC1CC(C)NC(NC(=O)NC2CCC(C)C(C)C2)N1
InChIInChI=1S/C17H35N5O2/c1-10-5-6-14(7-11(10)2)20-17(24)22-16-19-12(3)8-15(21-16)18-9-13(4)23/h10-16,18-19,21,23H,5-9H2,1-4H3,(H2,20,22,24)
InChIKeyYYMJIVJRTLDVOW-UHFFFAOYSA-N
XLogP0.66
TPSA97.45 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.50
LogP ≤ 50.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-(Cyclohexylmethyl)piperidin-4-yl]-1-(2-hydroxypropyl)-1-propan-2-ylurea
CID 75379635
1-[4-(2-Hydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-[3-(trifluoromethyl)cyclohexyl]urea
CID 140900458
1-[4-(2-Hydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethyl)cyclohexyl]urea
CID 140900587
1-(4-Fluoro-3-methylcyclohexyl)-3-[4-(2-hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]urea
CID 145147106
1-(2-Cyclohexylethyl)-3-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]-1-(2-hydroxyethyl)urea
CID 18621155
1-(2-Cyclohexylethyl)-1-(2-hydroxyethyl)-3-[(1-methylpiperidin-3-yl)methyl]urea
CID 18621166
1-(2-cyclohexylethyl)-1-(2-hydroxyethyl)-3-[[(3S)-1-methylpiperidin-3-yl]methyl]urea
CID 70024985
1-[4-(2-Hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]-3-(4-methylcyclohexyl)urea
CID 140900406
1-[4-(2,3-Dihydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(4-methylcyclohexyl)urea
CID 140900412
1-[4-[2-(2-Hydroxyethoxy)ethylamino]-6-methyl-1,3-diazinan-2-yl]-3-(4-methylcyclohexyl)urea
CID 140900430
1-[4-(4-Hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3-methylcyclohexyl)urea
CID 140900435
1-[4-(2-Hydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3-methylcyclohexyl)urea
CID 140900443

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylcyclohexyl)-3-[4-(2-hydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]urea?
The IUPAC name of 1-(3,4-dimethylcyclohexyl)-3-[4-(2-hydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]urea (CID 140900411) is 1-(3,4-dimethylcyclohexyl)-3-[4-(2-hydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]urea.
What is the SMILES notation for 1-(3,4-dimethylcyclohexyl)-3-[4-(2-hydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]urea?
The canonical SMILES for 1-(3,4-dimethylcyclohexyl)-3-[4-(2-hydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]urea is CC(O)CNC1CC(C)NC(NC(=O)NC2CCC(C)C(C)C2)N1.
What is the InChIKey of 1-(3,4-dimethylcyclohexyl)-3-[4-(2-hydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]urea?
The InChIKey is YYMJIVJRTLDVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N5O2/c1-10-5-6-14(7-11(10)2)20-17(24)22-16-19-12(3)8-15(21-16)18-9-13(4)23/h10-16,18-19,21,23H,5-9H2,1-4H3,(H2,20,22,24).
What are the key properties of 1-(3,4-dimethylcyclohexyl)-3-[4-(2-hydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]urea?
1-(3,4-dimethylcyclohexyl)-3-[4-(2-hydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]urea has a molecular weight of 341.50 g/mol, XLogP of 0.66, 5 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylcyclohexyl)-3-[4-(2-hydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]urea is sourced from PubChem (CID 140900411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).