1-[(2R)-2-(2-methylphenoxy)propyl]-3-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]urea

C18H26N2O3 — CID 129432983

IUPAC1-[(2R)-2-(2-methylphenoxy)propyl]-3-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]urea
SMILESCc1ccccc1O[C@H](C)CNC(=O)NC[C@@H]1C[C@H]2CC[C@H]1O2
InChIInChI=1S/C18H26N2O3/c1-12-5-3-4-6-16(12)22-13(2)10-19-18(21)20-11-14-9-15-7-8-17(14)23-15/h3-6,13-15,17H,7-11H2,1-2H3,(H2,19,20,21)/t13-,14+,15-,17-/m1/s1
InChIKeyVRMDJVHWYWHDAH-JYYAWHABSA-N
MW318.42 g/mol
LogP2.63
Rot. Bonds6

About 1-[(2R)-2-(2-methylphenoxy)propyl]-3-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]urea

1-[(2R)-2-(2-methylphenoxy)propyl]-3-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]urea (PubChem CID 129432983) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is 1-[(2R)-2-(2-methylphenoxy)propyl]-3-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]urea.

Molecular Properties

Compound Name1-[(2R)-2-(2-methylphenoxy)propyl]-3-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]urea
PubChem CID129432983
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name1-[(2R)-2-(2-methylphenoxy)propyl]-3-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]urea
SMILESCc1ccccc1O[C@H](C)CNC(=O)NC[C@@H]1C[C@H]2CC[C@H]1O2
InChIInChI=1S/C18H26N2O3/c1-12-5-3-4-6-16(12)22-13(2)10-19-18(21)20-11-14-9-15-7-8-17(14)23-15/h3-6,13-15,17H,7-11H2,1-2H3,(H2,19,20,21)/t13-,14+,15-,17-/m1/s1
InChIKeyVRMDJVHWYWHDAH-JYYAWHABSA-N
XLogP2.63
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-hydroxybutyl)-3-[2-(2-methylphenoxy)propyl]urea
CID 111508541
1-(2-hydroxypentyl)-3-[2-(2-methylphenoxy)propyl]urea
CID 111508543
2-chloro-N-[2-(2-methylphenoxy)propyl]propanamide
CID 82109450
4-hydroxy-N-[2-(2-methylphenoxy)propyl]pyrrolidine-2-carboxamide
CID 119804985
4-[2-(2-methylphenoxy)propylamino]cyclohexane-1-carboxylic acid
CID 122031628
3-bromo-N-[2-(2-methylphenoxy)propyl]furan-2-carboxamide
CID 122148813
3-chloro-N-[2-(2-methylphenoxy)propyl]propanamide
CID 82108960
2-methyl-3-(methylamino)-N-[2-(2-methylphenoxy)propyl]propanamide;hydrochloride
CID 119804994
3-amino-N-[2-(2-methylphenoxy)propyl]propanamide;hydrochloride
CID 119335768
(3R)-3-hydroxy-N-[2-(2-methylphenoxy)propyl]piperidine-1-carboxamide
CID 167822127
1-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)-3-(2-phenylethenylsulfonyl)urea
CID 54054705
N-[(2,6-dimethylphenyl)methyl]-1-(7-oxabicyclo[2.2.1]heptan-2-yl)methanamine
CID 113349759

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(2-methylphenoxy)propyl]-3-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]urea?
The IUPAC name of 1-[(2R)-2-(2-methylphenoxy)propyl]-3-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]urea (CID 129432983) is 1-[(2R)-2-(2-methylphenoxy)propyl]-3-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]urea.
What is the SMILES notation for 1-[(2R)-2-(2-methylphenoxy)propyl]-3-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]urea?
The canonical SMILES for 1-[(2R)-2-(2-methylphenoxy)propyl]-3-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]urea is Cc1ccccc1O[C@H](C)CNC(=O)NC[C@@H]1C[C@H]2CC[C@H]1O2.
What is the InChIKey of 1-[(2R)-2-(2-methylphenoxy)propyl]-3-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]urea?
The InChIKey is VRMDJVHWYWHDAH-JYYAWHABSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-12-5-3-4-6-16(12)22-13(2)10-19-18(21)20-11-14-9-15-7-8-17(14)23-15/h3-6,13-15,17H,7-11H2,1-2H3,(H2,19,20,21)/t13-,14+,15-,17-/m1/s1.
What are the key properties of 1-[(2R)-2-(2-methylphenoxy)propyl]-3-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]urea?
1-[(2R)-2-(2-methylphenoxy)propyl]-3-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]urea has a molecular weight of 318.42 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(2-methylphenoxy)propyl]-3-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]urea is sourced from PubChem (CID 129432983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).