1-[(1R,3R)-3-ethoxy-2,2-diethylcyclobutyl]-3-[(8R)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl]urea

C18H31N5O2 — CID 96562960

IUPAC1-[(1R,3R)-3-ethoxy-2,2-diethylcyclobutyl]-3-[(8R)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl]urea
SMILESCCO[C@@H]1C[C@@H](NC(=O)N[C@@H]2CCCn3c(C)nnc32)C1(CC)CC
InChIInChI=1S/C18H31N5O2/c1-5-18(6-2)14(11-15(18)25-7-3)20-17(24)19-13-9-8-10-23-12(4)21-22-16(13)23/h13-15H,5-11H2,1-4H3,(H2,19,20,24)/t13-,14-,15-/m1/s1
InChIKeyCPVMDOQBIVXLDQ-RBSFLKMASA-N
MW349.48 g/mol
LogP2.70
Rot. Bonds6

About 1-[(1R,3R)-3-ethoxy-2,2-diethylcyclobutyl]-3-[(8R)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl]urea

1-[(1R,3R)-3-ethoxy-2,2-diethylcyclobutyl]-3-[(8R)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl]urea (PubChem CID 96562960) has the molecular formula C18H31N5O2 and a molecular weight of 349.48 g/mol. Its IUPAC name is 1-[(1R,3R)-3-ethoxy-2,2-diethylcyclobutyl]-3-[(8R)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl]urea.

Molecular Properties

Compound Name1-[(1R,3R)-3-ethoxy-2,2-diethylcyclobutyl]-3-[(8R)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl]urea
PubChem CID96562960
Molecular FormulaC18H31N5O2
Molecular Weight349.48 g/mol
Exact Mass349.25
IUPAC Name1-[(1R,3R)-3-ethoxy-2,2-diethylcyclobutyl]-3-[(8R)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl]urea
SMILESCCO[C@@H]1C[C@@H](NC(=O)N[C@@H]2CCCn3c(C)nnc32)C1(CC)CC
InChIInChI=1S/C18H31N5O2/c1-5-18(6-2)14(11-15(18)25-7-3)20-17(24)19-13-9-8-10-23-12(4)21-22-16(13)23/h13-15H,5-11H2,1-4H3,(H2,19,20,24)/t13-,14-,15-/m1/s1
InChIKeyCPVMDOQBIVXLDQ-RBSFLKMASA-N
XLogP2.70
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(1R,3R)-3-ethoxy-2,2-diethylcyclobutyl]-3-[(8R)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl]urea with MolForge

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Related Compounds

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CID 75516194
3-(3-Ethoxyspiro[3.5]nonan-1-yl)-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea
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3-[2-(3-Ethyl-1,2,4-triazol-4-yl)ethyl]-1-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-methylurea
CID 71867637
1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
CID 71868614
1-[(2-Tert-butyloxolan-3-yl)methyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea
CID 71923177
1-(3-Ethoxy-2,2-diethylcyclobutyl)-3-(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl)urea
CID 71923758
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(3-ethoxyspiro[3.5]nonan-1-yl)urea
CID 71924273
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(3-ethoxyspiro[3.4]octan-1-yl)urea
CID 71994402
1-(3-Ethoxyspiro[3.4]octan-1-yl)-1-methyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 72002356
N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-(2-propan-2-yloxyethyl)piperidine-1-carboxamide
CID 72018417
1-(3-Ethoxyspiro[3.5]nonan-1-yl)-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylurea
CID 72107233
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(3-ethoxyspiro[3.3]heptan-1-yl)urea
CID 72118777

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3R)-3-ethoxy-2,2-diethylcyclobutyl]-3-[(8R)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl]urea?
The IUPAC name of 1-[(1R,3R)-3-ethoxy-2,2-diethylcyclobutyl]-3-[(8R)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl]urea (CID 96562960) is 1-[(1R,3R)-3-ethoxy-2,2-diethylcyclobutyl]-3-[(8R)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl]urea.
What is the SMILES notation for 1-[(1R,3R)-3-ethoxy-2,2-diethylcyclobutyl]-3-[(8R)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl]urea?
The canonical SMILES for 1-[(1R,3R)-3-ethoxy-2,2-diethylcyclobutyl]-3-[(8R)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl]urea is CCO[C@@H]1C[C@@H](NC(=O)N[C@@H]2CCCn3c(C)nnc32)C1(CC)CC.
What is the InChIKey of 1-[(1R,3R)-3-ethoxy-2,2-diethylcyclobutyl]-3-[(8R)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl]urea?
The InChIKey is CPVMDOQBIVXLDQ-RBSFLKMASA-N. The full InChI is InChI=1S/C18H31N5O2/c1-5-18(6-2)14(11-15(18)25-7-3)20-17(24)19-13-9-8-10-23-12(4)21-22-16(13)23/h13-15H,5-11H2,1-4H3,(H2,19,20,24)/t13-,14-,15-/m1/s1.
What are the key properties of 1-[(1R,3R)-3-ethoxy-2,2-diethylcyclobutyl]-3-[(8R)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl]urea?
1-[(1R,3R)-3-ethoxy-2,2-diethylcyclobutyl]-3-[(8R)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl]urea has a molecular weight of 349.48 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3R)-3-ethoxy-2,2-diethylcyclobutyl]-3-[(8R)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl]urea is sourced from PubChem (CID 96562960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).