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

C16H33N5O3 — CID 140900543

IUPAC1-[4-(2,3-dihydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3-methylcyclohexyl)urea
SMILESCC1CCCC(NC(=O)NC2NC(C)CC(NCC(O)CO)N2)C1
InChIInChI=1S/C16H33N5O3/c1-10-4-3-5-12(6-10)19-16(24)21-15-18-11(2)7-14(20-15)17-8-13(23)9-22/h10-15,17-18,20,22-23H,3-9H2,1-2H3,(H2,19,21,24)
InChIKeyAEZYJZJGSVZZJK-UHFFFAOYSA-N
MW343.47 g/mol
LogP-0.61
Rot. Bonds6

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

1-[4-(2,3-dihydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3-methylcyclohexyl)urea (PubChem CID 140900543) has the molecular formula C16H33N5O3 and a molecular weight of 343.47 g/mol. Its IUPAC name is 1-[4-(2,3-dihydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3-methylcyclohexyl)urea.

Molecular Properties

Compound Name1-[4-(2,3-dihydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3-methylcyclohexyl)urea
PubChem CID140900543
Molecular FormulaC16H33N5O3
Molecular Weight343.47 g/mol
Exact Mass343.26
IUPAC Name1-[4-(2,3-dihydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3-methylcyclohexyl)urea
SMILESCC1CCCC(NC(=O)NC2NC(C)CC(NCC(O)CO)N2)C1
InChIInChI=1S/C16H33N5O3/c1-10-4-3-5-12(6-10)19-16(24)21-15-18-11(2)7-14(20-15)17-8-13(23)9-22/h10-15,17-18,20,22-23H,3-9H2,1-2H3,(H2,19,21,24)
InChIKeyAEZYJZJGSVZZJK-UHFFFAOYSA-N
XLogP-0.61
TPSA117.68 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.47
LogP ≤ 5-0.61
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

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Related Compounds

3-[1-(Cyclohexylmethyl)piperidin-4-yl]-1-(2-hydroxypropyl)-1-propan-2-ylurea
CID 75379635
1-[4-[2-(2-Hydroxyethoxy)ethylamino]-6-methyl-1,3-diazinan-2-yl]-3-[3-(trifluoromethyl)cyclohexyl]urea
CID 140900417
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-(2,3-Dihydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-fluoro-3-(trifluoromethyl)cyclohexyl]urea
CID 140900621
1-[4-(2,3-Dihydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-[3-(trifluoromethyl)cyclohexyl]urea
CID 140900624
1-(4-Fluoro-3-methylcyclohexyl)-3-[4-(2-hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]urea
CID 145147106
1-[4-(2-Hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]-3-(4-methylcyclohexyl)urea
CID 140900406
1-(3,4-Dimethylcyclohexyl)-3-[4-(2-hydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]urea
CID 140900411
1-[4-(2,3-Dihydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(4-methylcyclohexyl)urea
CID 140900412
1-Cyclohexyl-3-[4-(2,3-dihydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]urea
CID 140900424
1-[4-[2-(2-Hydroxyethoxy)ethylamino]-6-methyl-1,3-diazinan-2-yl]-3-(4-methylcyclohexyl)urea
CID 140900430

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dihydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3-methylcyclohexyl)urea?
The IUPAC name of 1-[4-(2,3-dihydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3-methylcyclohexyl)urea (CID 140900543) is 1-[4-(2,3-dihydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3-methylcyclohexyl)urea.
What is the SMILES notation for 1-[4-(2,3-dihydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3-methylcyclohexyl)urea?
The canonical SMILES for 1-[4-(2,3-dihydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3-methylcyclohexyl)urea is CC1CCCC(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-methylcyclohexyl)urea?
The InChIKey is AEZYJZJGSVZZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N5O3/c1-10-4-3-5-12(6-10)19-16(24)21-15-18-11(2)7-14(20-15)17-8-13(23)9-22/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-methylcyclohexyl)urea?
1-[4-(2,3-dihydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3-methylcyclohexyl)urea has a molecular weight of 343.47 g/mol, XLogP of -0.61, 6 rotatable bonds, 7 hydrogen bond donors, and 6 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-methylcyclohexyl)urea is sourced from PubChem (CID 140900543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).