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

C15H31N5O3 — CID 140900424

IUPAC1-cyclohexyl-3-[4-(2,3-dihydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]urea
SMILESCC1CC(NCC(O)CO)NC(NC(=O)NC2CCCCC2)N1
InChIInChI=1S/C15H31N5O3/c1-10-7-13(16-8-12(22)9-21)19-14(17-10)20-15(23)18-11-5-3-2-4-6-11/h10-14,16-17,19,21-22H,2-9H2,1H3,(H2,18,20,23)
InChIKeyHXWMJWZAYWECMJ-UHFFFAOYSA-N
MW329.45 g/mol
LogP-0.86
Rot. Bonds6

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

1-cyclohexyl-3-[4-(2,3-dihydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]urea (PubChem CID 140900424) has the molecular formula C15H31N5O3 and a molecular weight of 329.45 g/mol. Its IUPAC name is 1-cyclohexyl-3-[4-(2,3-dihydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]urea.

Molecular Properties

Compound Name1-cyclohexyl-3-[4-(2,3-dihydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]urea
PubChem CID140900424
Molecular FormulaC15H31N5O3
Molecular Weight329.45 g/mol
Exact Mass329.24
IUPAC Name1-cyclohexyl-3-[4-(2,3-dihydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]urea
SMILESCC1CC(NCC(O)CO)NC(NC(=O)NC2CCCCC2)N1
InChIInChI=1S/C15H31N5O3/c1-10-7-13(16-8-12(22)9-21)19-14(17-10)20-15(23)18-11-5-3-2-4-6-11/h10-14,16-17,19,21-22H,2-9H2,1H3,(H2,18,20,23)
InChIKeyHXWMJWZAYWECMJ-UHFFFAOYSA-N
XLogP-0.86
TPSA117.68 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.45
LogP ≤ 5-0.86
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

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Related Compounds

1-Cyclohexyl-3-[4-[(2,2-difluoro-3-hydroxypropyl)amino]-6-methyl-1,3-diazinan-2-yl]urea
CID 140900409
N-cyclohexyl-3-hydroxypiperidine-1-carboxamide
CID 3869043
N-(2,3-dihydroxypropyl)(cyclohexylamino)carboxamide
CID 5070393
1-Cyclohexyl-3-(2-hydroxy-3-piperidin-1-ylpropoxy)urea
CID 18766239
[1-(2,3-Dihydroxypropylamino)cyclohexyl]urea
CID 88714545
1-[4-(2-Hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]-3-(4-methoxycyclohexyl)urea
CID 140900401
1-[4-(2,3-Dihydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(4-methylcyclohexyl)urea
CID 140900412
1-[4-(2,3-Dihydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(4-methoxycyclohexyl)urea
CID 140900520
1-Cyclohexyl-3-[4-(2-hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]urea
CID 140900529
1-[4-(2,3-Dihydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3-methylcyclohexyl)urea
CID 140900543
1-Cyclohexyl-3-[4-(2-hydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]urea
CID 140900576
1-[4-(2,3-Dihydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3-methoxycyclohexyl)urea
CID 140900611

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[4-(2,3-dihydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]urea?
The IUPAC name of 1-cyclohexyl-3-[4-(2,3-dihydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]urea (CID 140900424) is 1-cyclohexyl-3-[4-(2,3-dihydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]urea.
What is the SMILES notation for 1-cyclohexyl-3-[4-(2,3-dihydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]urea?
The canonical SMILES for 1-cyclohexyl-3-[4-(2,3-dihydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]urea is CC1CC(NCC(O)CO)NC(NC(=O)NC2CCCCC2)N1.
What is the InChIKey of 1-cyclohexyl-3-[4-(2,3-dihydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]urea?
The InChIKey is HXWMJWZAYWECMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N5O3/c1-10-7-13(16-8-12(22)9-21)19-14(17-10)20-15(23)18-11-5-3-2-4-6-11/h10-14,16-17,19,21-22H,2-9H2,1H3,(H2,18,20,23).
What are the key properties of 1-cyclohexyl-3-[4-(2,3-dihydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]urea?
1-cyclohexyl-3-[4-(2,3-dihydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]urea has a molecular weight of 329.45 g/mol, XLogP of -0.86, 6 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[4-(2,3-dihydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]urea is sourced from PubChem (CID 140900424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).