1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-[(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl]urea

C17H31N3O2 — CID 124865808

IUPAC1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-[(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl]urea
SMILESCCN(CCNC(=O)N[C@@H]1[C@@H]2CCCO[C@H]2C1(C)C)C1CC1
InChIInChI=1S/C17H31N3O2/c1-4-20(12-7-8-12)10-9-18-16(21)19-14-13-6-5-11-22-15(13)17(14,2)3/h12-15H,4-11H2,1-3H3,(H2,18,19,21)/t13-,14+,15+/m0/s1
InChIKeyDYQYRKWEJKVIIJ-RRFJBIMHSA-N
MW309.45 g/mol
LogP1.97
Rot. Bonds6

About 1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-[(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl]urea

1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-[(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl]urea (PubChem CID 124865808) has the molecular formula C17H31N3O2 and a molecular weight of 309.45 g/mol. Its IUPAC name is 1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-[(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl]urea.

Molecular Properties

Compound Name1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-[(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl]urea
PubChem CID124865808
Molecular FormulaC17H31N3O2
Molecular Weight309.45 g/mol
Exact Mass309.24
IUPAC Name1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-[(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl]urea
SMILESCCN(CCNC(=O)N[C@@H]1[C@@H]2CCCO[C@H]2C1(C)C)C1CC1
InChIInChI=1S/C17H31N3O2/c1-4-20(12-7-8-12)10-9-18-16(21)19-14-13-6-5-11-22-15(13)17(14,2)3/h12-15H,4-11H2,1-3H3,(H2,18,19,21)/t13-,14+,15+/m0/s1
InChIKeyDYQYRKWEJKVIIJ-RRFJBIMHSA-N
XLogP1.97
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 51.97
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-[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-(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-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]urea
CID 129422482
N'-cyclopropyl-N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N'-methylethane-1,2-diamine
CID 64865191
3-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]-N,N-dimethylpropanamide
CID 64864982
1-[3-(cyclopropylmethoxy)propyl]-3-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea
CID 100893115
2-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]-N,N-diethylethanesulfonamide
CID 75472026
1-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 97220226
3-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 122003730

Frequently Asked Questions

What is the IUPAC name of 1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-[(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl]urea?
The IUPAC name of 1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-[(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl]urea (CID 124865808) is 1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-[(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl]urea.
What is the SMILES notation for 1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-[(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl]urea?
The canonical SMILES for 1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-[(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl]urea is CCN(CCNC(=O)N[C@@H]1[C@@H]2CCCO[C@H]2C1(C)C)C1CC1.
What is the InChIKey of 1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-[(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl]urea?
The InChIKey is DYQYRKWEJKVIIJ-RRFJBIMHSA-N. The full InChI is InChI=1S/C17H31N3O2/c1-4-20(12-7-8-12)10-9-18-16(21)19-14-13-6-5-11-22-15(13)17(14,2)3/h12-15H,4-11H2,1-3H3,(H2,18,19,21)/t13-,14+,15+/m0/s1.
What are the key properties of 1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-[(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl]urea?
1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-[(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl]urea has a molecular weight of 309.45 g/mol, XLogP of 1.97, 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-[(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl]urea is sourced from PubChem (CID 124865808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).