1-[(3,4-dimethoxyphenyl)methyl]-3-[(1R,2R,6S,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]urea

C20H28N2O3 — CID 124735238

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-3-[(1R,2R,6S,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]urea
SMILESCOc1ccc(CNC(=O)N[C@@H]2C[C@H]3C[C@H]2[C@H]2CCC[C@H]32)cc1OC
InChIInChI=1S/C20H28N2O3/c1-24-18-7-6-12(8-19(18)25-2)11-21-20(23)22-17-10-13-9-16(17)15-5-3-4-14(13)15/h6-8,13-17H,3-5,9-11H2,1-2H3,(H2,21,22,23)/t13-,14-,15+,16+,17-/m1/s1
InChIKeyNLGCAAVFNFBPNJ-UHDSXZAQSA-N
MW344.45 g/mol
LogP3.33
Rot. Bonds5

About 1-[(3,4-dimethoxyphenyl)methyl]-3-[(1R,2R,6S,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]urea

1-[(3,4-dimethoxyphenyl)methyl]-3-[(1R,2R,6S,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]urea (PubChem CID 124735238) has the molecular formula C20H28N2O3 and a molecular weight of 344.45 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-3-[(1R,2R,6S,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]urea.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-3-[(1R,2R,6S,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]urea
PubChem CID124735238
Molecular FormulaC20H28N2O3
Molecular Weight344.45 g/mol
Exact Mass344.21
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-3-[(1R,2R,6S,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]urea
SMILESCOc1ccc(CNC(=O)N[C@@H]2C[C@H]3C[C@H]2[C@H]2CCC[C@H]32)cc1OC
InChIInChI=1S/C20H28N2O3/c1-24-18-7-6-12(8-19(18)25-2)11-21-20(23)22-17-10-13-9-16(17)15-5-3-4-14(13)15/h6-8,13-17H,3-5,9-11H2,1-2H3,(H2,21,22,23)/t13-,14-,15+,16+,17-/m1/s1
InChIKeyNLGCAAVFNFBPNJ-UHDSXZAQSA-N
XLogP3.33
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,4-dimethoxyphenyl)-N-(8-tricyclo[5.2.1.02,6]decanyl)propanamide
CID 43063113
1-[(3,4-dimethoxyphenyl)methyl]-3-[(1R,3S)-3-hydroxycyclohexyl]urea
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1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(1R,2S,6R,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]urea
CID 124741256
(1R,2R,6S,7R,8S)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]tricyclo[5.2.1.02,6]decan-8-amine
CID 11946796
1-[(3,4-dimethoxyphenyl)methyl]-3-[(1S,3S)-3-ethoxyspiro[3.5]nonan-1-yl]urea
CID 95784357
1-(2-phenylethyl)-3-[(1R,2S,6R,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]urea
CID 124739144
1-[(3,4-dimethoxyphenyl)methyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)urea
CID 38205613
1-[(4-butoxy-3-methoxyphenyl)methyl]-3-cyclohexylurea
CID 46762304
(1S,2S,3S,4S)-3-[(3,4-dimethoxyphenyl)methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 18557910
1-N-cyclohexyl-2-N-[(3,4-dimethoxyphenyl)methyl]cyclopropane-1,2-dicarboxamide
CID 109132413
1-[(3,4-dimethoxyphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 62097486
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 38157430

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3-[(1R,2R,6S,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]urea?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3-[(1R,2R,6S,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]urea (CID 124735238) is 1-[(3,4-dimethoxyphenyl)methyl]-3-[(1R,2R,6S,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]urea.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-3-[(1R,2R,6S,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]urea?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-3-[(1R,2R,6S,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]urea is COc1ccc(CNC(=O)N[C@@H]2C[C@H]3C[C@H]2[C@H]2CCC[C@H]32)cc1OC.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-3-[(1R,2R,6S,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]urea?
The InChIKey is NLGCAAVFNFBPNJ-UHDSXZAQSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-24-18-7-6-12(8-19(18)25-2)11-21-20(23)22-17-10-13-9-16(17)15-5-3-4-14(13)15/h6-8,13-17H,3-5,9-11H2,1-2H3,(H2,21,22,23)/t13-,14-,15+,16+,17-/m1/s1.
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-3-[(1R,2R,6S,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]urea?
1-[(3,4-dimethoxyphenyl)methyl]-3-[(1R,2R,6S,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]urea has a molecular weight of 344.45 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]-3-[(1R,2R,6S,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]urea is sourced from PubChem (CID 124735238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).