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

C15H27N3O2 — CID 97090293

IUPAC1-[2-[cyclopropyl(methyl)amino]ethyl]-3-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea
SMILESCN(CCNC(=O)N[C@@H]1[C@@H]2CCO[C@@H]2C1(C)C)C1CC1
InChIInChI=1S/C15H27N3O2/c1-15(2)12(11-6-9-20-13(11)15)17-14(19)16-7-8-18(3)10-4-5-10/h10-13H,4-9H2,1-3H3,(H2,16,17,19)/t11-,12+,13-/m0/s1
InChIKeySWCPTBHNEWPFRO-XQQFMLRXSA-N
MW281.40 g/mol
LogP1.19
Rot. Bonds5

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

1-[2-[cyclopropyl(methyl)amino]ethyl]-3-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea (PubChem CID 97090293) has the molecular formula C15H27N3O2 and a molecular weight of 281.40 g/mol. Its IUPAC name is 1-[2-[cyclopropyl(methyl)amino]ethyl]-3-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea.

Molecular Properties

Compound Name1-[2-[cyclopropyl(methyl)amino]ethyl]-3-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea
PubChem CID97090293
Molecular FormulaC15H27N3O2
Molecular Weight281.40 g/mol
Exact Mass281.21
IUPAC Name1-[2-[cyclopropyl(methyl)amino]ethyl]-3-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea
SMILESCN(CCNC(=O)N[C@@H]1[C@@H]2CCO[C@@H]2C1(C)C)C1CC1
InChIInChI=1S/C15H27N3O2/c1-15(2)12(11-6-9-20-13(11)15)17-14(19)16-7-8-18(3)10-4-5-10/h10-13H,4-9H2,1-3H3,(H2,16,17,19)/t11-,12+,13-/m0/s1
InChIKeySWCPTBHNEWPFRO-XQQFMLRXSA-N
XLogP1.19
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea
CID 97099608
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-[2-[cyclopropyl(ethyl)amino]ethyl]-3-[(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl]urea
CID 124865808
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
N'-cyclopropyl-N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N'-methylethane-1,2-diamine
CID 64865191
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-[(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
1-cyclopropyl-3-[2-[cyclopropyl(methyl)amino]ethyl]urea
CID 115595301

Frequently Asked Questions

What is the IUPAC name of 1-[2-[cyclopropyl(methyl)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(methyl)amino]ethyl]-3-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea (CID 97090293) is 1-[2-[cyclopropyl(methyl)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(methyl)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(methyl)amino]ethyl]-3-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea is CN(CCNC(=O)N[C@@H]1[C@@H]2CCO[C@@H]2C1(C)C)C1CC1.
What is the InChIKey of 1-[2-[cyclopropyl(methyl)amino]ethyl]-3-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea?
The InChIKey is SWCPTBHNEWPFRO-XQQFMLRXSA-N. The full InChI is InChI=1S/C15H27N3O2/c1-15(2)12(11-6-9-20-13(11)15)17-14(19)16-7-8-18(3)10-4-5-10/h10-13H,4-9H2,1-3H3,(H2,16,17,19)/t11-,12+,13-/m0/s1.
What are the key properties of 1-[2-[cyclopropyl(methyl)amino]ethyl]-3-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea?
1-[2-[cyclopropyl(methyl)amino]ethyl]-3-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea has a molecular weight of 281.40 g/mol, XLogP of 1.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[cyclopropyl(methyl)amino]ethyl]-3-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea is sourced from PubChem (CID 97090293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).