[(3S,4R)-3-(3-ethoxy-4-methoxyphenyl)-1-methylpiperidin-4-yl]urea

C16H25N3O3 — CID 163333315

IUPAC[(3S,4R)-3-(3-ethoxy-4-methoxyphenyl)-1-methylpiperidin-4-yl]urea
SMILESCCOc1cc([C@H]2CN(C)CC[C@H]2NC(N)=O)ccc1OC
InChIInChI=1S/C16H25N3O3/c1-4-22-15-9-11(5-6-14(15)21-3)12-10-19(2)8-7-13(12)18-16(17)20/h5-6,9,12-13H,4,7-8,10H2,1-3H3,(H3,17,18,20)/t12-,13-/m1/s1
InChIKeyCFSDMGIEYRQNLU-CHWSQXEVSA-N
MW307.39 g/mol
LogP1.55
Rot. Bonds5

About [(3S,4R)-3-(3-ethoxy-4-methoxyphenyl)-1-methylpiperidin-4-yl]urea

[(3S,4R)-3-(3-ethoxy-4-methoxyphenyl)-1-methylpiperidin-4-yl]urea (PubChem CID 163333315) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is [(3S,4R)-3-(3-ethoxy-4-methoxyphenyl)-1-methylpiperidin-4-yl]urea.

Molecular Properties

Compound Name[(3S,4R)-3-(3-ethoxy-4-methoxyphenyl)-1-methylpiperidin-4-yl]urea
PubChem CID163333315
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Name[(3S,4R)-3-(3-ethoxy-4-methoxyphenyl)-1-methylpiperidin-4-yl]urea
SMILESCCOc1cc([C@H]2CN(C)CC[C@H]2NC(N)=O)ccc1OC
InChIInChI=1S/C16H25N3O3/c1-4-22-15-9-11(5-6-14(15)21-3)12-10-19(2)8-7-13(12)18-16(17)20/h5-6,9,12-13H,4,7-8,10H2,1-3H3,(H3,17,18,20)/t12-,13-/m1/s1
InChIKeyCFSDMGIEYRQNLU-CHWSQXEVSA-N
XLogP1.55
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4S)-3-(4-ethoxy-3-methoxyphenyl)-1-methylpiperidin-4-amine
CID 70021225
(3S,4R)-3-(3,4-diethoxyphenyl)-1-methylpiperidin-4-amine;dihydrochloride
CID 70021699
N-[(3S,4R)-3-(3,4-dimethoxyphenyl)-1-methylpiperidin-4-yl]-4-(2-ethyltetrazol-5-yl)benzamide
CID 20637950
ethyl 3-[[2-(3,4-dimethoxyphenyl)cyclohexyl]amino]-3-oxopropanoate
CID 69492937
2-cyano-N-[(1R,2R)-2-(3-ethoxy-4-methoxyphenyl)cyclohexyl]-5-pyrrolidin-1-ylpentanamide
CID 70078996
(3S,4R)-4-(3,4-dimethoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 124858013
cyclopropylmethyl 2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]cyclopropane-1-carboxylate
CID 147114747
1-[(3S,4R)-4-[(3-ethoxy-4-methoxyphenyl)methylamino]-3-methylpiperidin-1-yl]ethanone
CID 97101122
1-[(3R,4S)-4-[(3-ethoxy-4-methoxyphenyl)methylamino]-3-methylpiperidin-1-yl]ethanone
CID 97101125
1-[(2R,4S)-4-(3-ethoxy-4-methoxyphenyl)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 157023346
1,2-bis(3-ethoxy-4-methoxyphenyl)ethane-1,2-dione
CID 126457801
3,4-dimethoxy-N-(1-methylpyrrolidin-3-yl)benzamide
CID 110737599

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-(3-ethoxy-4-methoxyphenyl)-1-methylpiperidin-4-yl]urea?
The IUPAC name of [(3S,4R)-3-(3-ethoxy-4-methoxyphenyl)-1-methylpiperidin-4-yl]urea (CID 163333315) is [(3S,4R)-3-(3-ethoxy-4-methoxyphenyl)-1-methylpiperidin-4-yl]urea.
What is the SMILES notation for [(3S,4R)-3-(3-ethoxy-4-methoxyphenyl)-1-methylpiperidin-4-yl]urea?
The canonical SMILES for [(3S,4R)-3-(3-ethoxy-4-methoxyphenyl)-1-methylpiperidin-4-yl]urea is CCOc1cc([C@H]2CN(C)CC[C@H]2NC(N)=O)ccc1OC.
What is the InChIKey of [(3S,4R)-3-(3-ethoxy-4-methoxyphenyl)-1-methylpiperidin-4-yl]urea?
The InChIKey is CFSDMGIEYRQNLU-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-4-22-15-9-11(5-6-14(15)21-3)12-10-19(2)8-7-13(12)18-16(17)20/h5-6,9,12-13H,4,7-8,10H2,1-3H3,(H3,17,18,20)/t12-,13-/m1/s1.
What are the key properties of [(3S,4R)-3-(3-ethoxy-4-methoxyphenyl)-1-methylpiperidin-4-yl]urea?
[(3S,4R)-3-(3-ethoxy-4-methoxyphenyl)-1-methylpiperidin-4-yl]urea has a molecular weight of 307.39 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-(3-ethoxy-4-methoxyphenyl)-1-methylpiperidin-4-yl]urea is sourced from PubChem (CID 163333315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).