1-[4-(2,3-dihydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3-methoxycyclohexyl)urea

C16H33N5O4 — CID 140900611

IUPAC1-[4-(2,3-dihydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3-methoxycyclohexyl)urea
SMILESCOC1CCCC(NC(=O)NC2NC(C)CC(NCC(O)CO)N2)C1
InChIInChI=1S/C16H33N5O4/c1-10-6-14(17-8-12(23)9-22)20-15(18-10)21-16(24)19-11-4-3-5-13(7-11)25-2/h10-15,17-18,20,22-23H,3-9H2,1-2H3,(H2,19,21,24)
InChIKeyFIAKGJCSFQDPFJ-UHFFFAOYSA-N
MW359.47 g/mol
LogP-1.23
Rot. Bonds7

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

1-[4-(2,3-dihydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3-methoxycyclohexyl)urea (PubChem CID 140900611) has the molecular formula C16H33N5O4 and a molecular weight of 359.47 g/mol. Its IUPAC name is 1-[4-(2,3-dihydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3-methoxycyclohexyl)urea.

Molecular Properties

Compound Name1-[4-(2,3-dihydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3-methoxycyclohexyl)urea
PubChem CID140900611
Molecular FormulaC16H33N5O4
Molecular Weight359.47 g/mol
Exact Mass359.25
IUPAC Name1-[4-(2,3-dihydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3-methoxycyclohexyl)urea
SMILESCOC1CCCC(NC(=O)NC2NC(C)CC(NCC(O)CO)N2)C1
InChIInChI=1S/C16H33N5O4/c1-10-6-14(17-8-12(23)9-22)20-15(18-10)21-16(24)19-11-4-3-5-13(7-11)25-2/h10-15,17-18,20,22-23H,3-9H2,1-2H3,(H2,19,21,24)
InChIKeyFIAKGJCSFQDPFJ-UHFFFAOYSA-N
XLogP-1.23
TPSA126.91 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.47
LogP ≤ 5-1.23
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-(2-Hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]-3-[3-(trifluoromethoxy)cyclohexyl]urea
CID 140900405
1-[4-(2,3-Dihydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea
CID 140900505
1-[4-(4-Hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]-3-[3-(trifluoromethoxy)cyclohexyl]urea
CID 140900558
1-Cyclohexyl-3-[4-(2,3-dihydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]urea
CID 140900424
1-[4-(4-Hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3-methoxycyclohexyl)urea
CID 140900437
1-[4-(2-Hydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3-methoxycyclohexyl)urea
CID 140900439
1-[4-(2-Hydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(4-methoxycyclohexyl)urea
CID 140900503
1-[4-(2,3-Dihydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(4-methoxycyclohexyl)urea
CID 140900520
1-[4-[2-(2-Hydroxyethoxy)ethylamino]-6-methyl-1,3-diazinan-2-yl]-3-(4-methoxycyclohexyl)urea
CID 140900528
1-[4-(4-Aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3-methoxycyclohexyl)urea
CID 140900557
1-[4-(3-Aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3-methoxycyclohexyl)urea
CID 140900596
1-[4-[4-(Dimethylamino)butylamino]-6-methyl-1,3-diazinan-2-yl]-3-(3-methoxycyclohexyl)urea
CID 156677464

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dihydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3-methoxycyclohexyl)urea?
The IUPAC name of 1-[4-(2,3-dihydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3-methoxycyclohexyl)urea (CID 140900611) is 1-[4-(2,3-dihydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3-methoxycyclohexyl)urea.
What is the SMILES notation for 1-[4-(2,3-dihydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3-methoxycyclohexyl)urea?
The canonical SMILES for 1-[4-(2,3-dihydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3-methoxycyclohexyl)urea is COC1CCCC(NC(=O)NC2NC(C)CC(NCC(O)CO)N2)C1.
What is the InChIKey of 1-[4-(2,3-dihydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3-methoxycyclohexyl)urea?
The InChIKey is FIAKGJCSFQDPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N5O4/c1-10-6-14(17-8-12(23)9-22)20-15(18-10)21-16(24)19-11-4-3-5-13(7-11)25-2/h10-15,17-18,20,22-23H,3-9H2,1-2H3,(H2,19,21,24).
What are the key properties of 1-[4-(2,3-dihydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3-methoxycyclohexyl)urea?
1-[4-(2,3-dihydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3-methoxycyclohexyl)urea has a molecular weight of 359.47 g/mol, XLogP of -1.23, 7 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3-dihydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3-methoxycyclohexyl)urea is sourced from PubChem (CID 140900611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).