1-[(2-methyl-4-propoxyphenyl)methyl]-3-[(4R)-oxepan-4-yl]urea

C18H28N2O3 — CID 99833443

IUPAC1-[(2-methyl-4-propoxyphenyl)methyl]-3-[(4R)-oxepan-4-yl]urea
SMILESCCCOc1ccc(CNC(=O)N[C@@H]2CCCOCC2)c(C)c1
InChIInChI=1S/C18H28N2O3/c1-3-9-23-17-7-6-15(14(2)12-17)13-19-18(21)20-16-5-4-10-22-11-8-16/h6-7,12,16H,3-5,8-11,13H2,1-2H3,(H2,19,20,21)/t16-/m1/s1
InChIKeyRFFLDDBWTBAURG-MRXNPFEDSA-N
MW320.43 g/mol
LogP3.15
Rot. Bonds6

About 1-[(2-methyl-4-propoxyphenyl)methyl]-3-[(4R)-oxepan-4-yl]urea

1-[(2-methyl-4-propoxyphenyl)methyl]-3-[(4R)-oxepan-4-yl]urea (PubChem CID 99833443) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is 1-[(2-methyl-4-propoxyphenyl)methyl]-3-[(4R)-oxepan-4-yl]urea.

Molecular Properties

Compound Name1-[(2-methyl-4-propoxyphenyl)methyl]-3-[(4R)-oxepan-4-yl]urea
PubChem CID99833443
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Name1-[(2-methyl-4-propoxyphenyl)methyl]-3-[(4R)-oxepan-4-yl]urea
SMILESCCCOc1ccc(CNC(=O)N[C@@H]2CCCOCC2)c(C)c1
InChIInChI=1S/C18H28N2O3/c1-3-9-23-17-7-6-15(14(2)12-17)13-19-18(21)20-16-5-4-10-22-11-8-16/h6-7,12,16H,3-5,8-11,13H2,1-2H3,(H2,19,20,21)/t16-/m1/s1
InChIKeyRFFLDDBWTBAURG-MRXNPFEDSA-N
XLogP3.15
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-cyclopentyl-3-[(2,4-dimethylphenyl)methyl]urea
CID 47322167
1-[(2-methyl-4-propoxyphenyl)methyl]-3-(3-morpholin-4-ylphenyl)urea
CID 119046042
N-methyl-1-(2-methyl-4-propoxyphenyl)methanamine
CID 82553666
(1R,5R)-3-hydroxy-N-[(2-methyl-4-propoxyphenyl)methyl]-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 99834426
4-[acetyl(methyl)amino]-N-[(2-methyl-4-propoxyphenyl)methyl]piperidine-1-carboxamide
CID 136535287
(3S)-3-(methoxymethyl)-N-[(2-methyl-4-propoxyphenyl)methyl]piperidine-1-carboxamide
CID 124850892
3-(furan-3-yl)-N-[(2-methyl-4-propoxyphenyl)methyl]propanamide
CID 119046393
3-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[(2-methyl-4-propoxyphenyl)methyl]piperidine-1-carboxamide
CID 119046043
(7S)-N-[(2-methyl-4-propoxyphenyl)methyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-7-carboxamide
CID 99794171
(2R,6R)-6-methyl-4-N-[(2-methyl-4-propoxyphenyl)methyl]morpholine-2,4-dicarboxamide
CID 125138664
methyl 3-(2-methyl-4-propoxyphenyl)propanoate
CID 82553676
1-cyclopentyl-3-(4-propoxyphenyl)urea
CID 110774502

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methyl-4-propoxyphenyl)methyl]-3-[(4R)-oxepan-4-yl]urea?
The IUPAC name of 1-[(2-methyl-4-propoxyphenyl)methyl]-3-[(4R)-oxepan-4-yl]urea (CID 99833443) is 1-[(2-methyl-4-propoxyphenyl)methyl]-3-[(4R)-oxepan-4-yl]urea.
What is the SMILES notation for 1-[(2-methyl-4-propoxyphenyl)methyl]-3-[(4R)-oxepan-4-yl]urea?
The canonical SMILES for 1-[(2-methyl-4-propoxyphenyl)methyl]-3-[(4R)-oxepan-4-yl]urea is CCCOc1ccc(CNC(=O)N[C@@H]2CCCOCC2)c(C)c1.
What is the InChIKey of 1-[(2-methyl-4-propoxyphenyl)methyl]-3-[(4R)-oxepan-4-yl]urea?
The InChIKey is RFFLDDBWTBAURG-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-3-9-23-17-7-6-15(14(2)12-17)13-19-18(21)20-16-5-4-10-22-11-8-16/h6-7,12,16H,3-5,8-11,13H2,1-2H3,(H2,19,20,21)/t16-/m1/s1.
What are the key properties of 1-[(2-methyl-4-propoxyphenyl)methyl]-3-[(4R)-oxepan-4-yl]urea?
1-[(2-methyl-4-propoxyphenyl)methyl]-3-[(4R)-oxepan-4-yl]urea has a molecular weight of 320.43 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methyl-4-propoxyphenyl)methyl]-3-[(4R)-oxepan-4-yl]urea is sourced from PubChem (CID 99833443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).