1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea

C16H29N3O2 — CID 97099608

IUPAC1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea
SMILESCCN(CCNC(=O)N[C@@H]1[C@@H]2CCO[C@@H]2C1(C)C)C1CC1
InChIInChI=1S/C16H29N3O2/c1-4-19(11-5-6-11)9-8-17-15(20)18-13-12-7-10-21-14(12)16(13,2)3/h11-14H,4-10H2,1-3H3,(H2,17,18,20)/t12-,13+,14-/m0/s1
InChIKeyOORQDLFNZISJDB-MJBXVCDLSA-N
MW295.43 g/mol
LogP1.58
Rot. Bonds6

About 1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea

1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea (PubChem CID 97099608) has the molecular formula C16H29N3O2 and a molecular weight of 295.43 g/mol. Its IUPAC name is 1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea.

Molecular Properties

Compound Name1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea
PubChem CID97099608
Molecular FormulaC16H29N3O2
Molecular Weight295.43 g/mol
Exact Mass295.23
IUPAC Name1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea
SMILESCCN(CCNC(=O)N[C@@H]1[C@@H]2CCO[C@@H]2C1(C)C)C1CC1
InChIInChI=1S/C16H29N3O2/c1-4-19(11-5-6-11)9-8-17-15(20)18-13-12-7-10-21-14(12)16(13,2)3/h11-14H,4-10H2,1-3H3,(H2,17,18,20)/t12-,13+,14-/m0/s1
InChIKeyOORQDLFNZISJDB-MJBXVCDLSA-N
XLogP1.58
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-[(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl]urea
CID 124865808
1-[2-[cyclopropyl(methyl)amino]ethyl]-3-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea
CID 97090293
1-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[2-[methyl(propan-2-yl)amino]ethyl]urea
CID 98772422
1-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]urea
CID 129422482
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[(1-hydroxycyclobutyl)methyl]urea
CID 111459175
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[(1-hydroxycycloheptyl)methyl]urea
CID 111459174
1-[3-(cyclopropylmethoxy)propyl]-3-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea
CID 100893115
1-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 97220226
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-(4-hydroxy-2-methylbutyl)urea
CID 111506932
1-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[2-(2-phenylethoxy)ethyl]urea
CID 100893866
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)urea
CID 71874160
2-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-N-propylacetamide
CID 64865245

Frequently Asked Questions

What is the IUPAC name of 1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea?
The IUPAC name of 1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea (CID 97099608) is 1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea.
What is the SMILES notation for 1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea?
The canonical SMILES for 1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea is CCN(CCNC(=O)N[C@@H]1[C@@H]2CCO[C@@H]2C1(C)C)C1CC1.
What is the InChIKey of 1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea?
The InChIKey is OORQDLFNZISJDB-MJBXVCDLSA-N. The full InChI is InChI=1S/C16H29N3O2/c1-4-19(11-5-6-11)9-8-17-15(20)18-13-12-7-10-21-14(12)16(13,2)3/h11-14H,4-10H2,1-3H3,(H2,17,18,20)/t12-,13+,14-/m0/s1.
What are the key properties of 1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea?
1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea has a molecular weight of 295.43 g/mol, XLogP of 1.58, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea is sourced from PubChem (CID 97099608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).