1-[(7R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-3-[(2-cyclobutyloxyphenyl)methyl]urea

C20H29N3O2 — CID 97317387

IUPAC1-[(7R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-3-[(2-cyclobutyloxyphenyl)methyl]urea
SMILESO=C(NCc1ccccc1OC1CCC1)N[C@@H]1CCN2CCC[C@@H]2C1
InChIInChI=1S/C20H29N3O2/c24-20(22-16-10-12-23-11-4-6-17(23)13-16)21-14-15-5-1-2-9-19(15)25-18-7-3-8-18/h1-2,5,9,16-18H,3-4,6-8,10-14H2,(H2,21,22,24)/t16-,17-/m1/s1
InChIKeyPCCMCKCIQNFSHI-IAGOWNOFSA-N
MW343.47 g/mol
LogP3.04
Rot. Bonds5

About 1-[(7R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-3-[(2-cyclobutyloxyphenyl)methyl]urea

1-[(7R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-3-[(2-cyclobutyloxyphenyl)methyl]urea (PubChem CID 97317387) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is 1-[(7R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-3-[(2-cyclobutyloxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-[(7R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-3-[(2-cyclobutyloxyphenyl)methyl]urea
PubChem CID97317387
Molecular FormulaC20H29N3O2
Molecular Weight343.47 g/mol
Exact Mass343.23
IUPAC Name1-[(7R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-3-[(2-cyclobutyloxyphenyl)methyl]urea
SMILESO=C(NCc1ccccc1OC1CCC1)N[C@@H]1CCN2CCC[C@@H]2C1
InChIInChI=1S/C20H29N3O2/c24-20(22-16-10-12-23-11-4-6-17(23)13-16)21-14-15-5-1-2-9-19(15)25-18-7-3-8-18/h1-2,5,9,16-18H,3-4,6-8,10-14H2,(H2,21,22,24)/t16-,17-/m1/s1
InChIKeyPCCMCKCIQNFSHI-IAGOWNOFSA-N
XLogP3.04
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(7R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-3-[(2-cyclobutyloxyphenyl)methyl]urea with MolForge

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Related Compounds

1-[(2-cyclobutyloxyphenyl)methyl]-3-(oxan-3-yl)urea
CID 126787197
1-[(2-cyclobutyloxyphenyl)methyl]-3-(3-hydroxypropyl)urea
CID 111428441
N-[(2-propan-2-yloxyphenyl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine
CID 112728521
(3R)-N-[(2-cyclobutyloxyphenyl)methyl]-3-(2,5-dihydropyrrol-1-yl)pyrrolidine-1-carboxamide
CID 98203831
1-[(2-cyclobutyloxyphenyl)methyl]-3-(4,5,6,7-tetrahydro-1H-indazol-5-yl)urea
CID 75383144
2-amino-N-[(2-cyclopentyloxyphenyl)methyl]acetamide
CID 119284470
5-[(2-cyclobutyloxyphenyl)methylcarbamoyl]pyrazine-2-carboxylic acid
CID 120685709
N-[(2-cyclobutyloxyphenyl)methyl]-2-(methylamino)acetamide
CID 119796176
3-amino-N-[(2-cyclopentyloxyphenyl)methyl]propanamide
CID 119284468
(2R)-2-amino-N-[(2-cyclobutyloxyphenyl)methyl]propanamide
CID 119330644
1-(3-methylcyclohexyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]urea
CID 166180379
1-[(2-cyclopentyloxyphenyl)methyl]-3-(3-morpholin-4-yl-3-oxopropyl)urea
CID 51122736

Frequently Asked Questions

What is the IUPAC name of 1-[(7R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-3-[(2-cyclobutyloxyphenyl)methyl]urea?
The IUPAC name of 1-[(7R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-3-[(2-cyclobutyloxyphenyl)methyl]urea (CID 97317387) is 1-[(7R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-3-[(2-cyclobutyloxyphenyl)methyl]urea.
What is the SMILES notation for 1-[(7R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-3-[(2-cyclobutyloxyphenyl)methyl]urea?
The canonical SMILES for 1-[(7R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-3-[(2-cyclobutyloxyphenyl)methyl]urea is O=C(NCc1ccccc1OC1CCC1)N[C@@H]1CCN2CCC[C@@H]2C1.
What is the InChIKey of 1-[(7R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-3-[(2-cyclobutyloxyphenyl)methyl]urea?
The InChIKey is PCCMCKCIQNFSHI-IAGOWNOFSA-N. The full InChI is InChI=1S/C20H29N3O2/c24-20(22-16-10-12-23-11-4-6-17(23)13-16)21-14-15-5-1-2-9-19(15)25-18-7-3-8-18/h1-2,5,9,16-18H,3-4,6-8,10-14H2,(H2,21,22,24)/t16-,17-/m1/s1.
What are the key properties of 1-[(7R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-3-[(2-cyclobutyloxyphenyl)methyl]urea?
1-[(7R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-3-[(2-cyclobutyloxyphenyl)methyl]urea has a molecular weight of 343.47 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-3-[(2-cyclobutyloxyphenyl)methyl]urea is sourced from PubChem (CID 97317387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).