cyclopropyl-[(3R,4R)-4-[(3-ethoxy-4-methoxyphenyl)methylamino]-3-methylpiperidin-1-yl]methanone

C20H30N2O3 — CID 97029688

IUPACcyclopropyl-[(3R,4R)-4-[(3-ethoxy-4-methoxyphenyl)methylamino]-3-methylpiperidin-1-yl]methanone
SMILESCCOc1cc(CN[C@@H]2CCN(C(=O)C3CC3)C[C@H]2C)ccc1OC
InChIInChI=1S/C20H30N2O3/c1-4-25-19-11-15(5-8-18(19)24-3)12-21-17-9-10-22(13-14(17)2)20(23)16-6-7-16/h5,8,11,14,16-17,21H,4,6-7,9-10,12-13H2,1-3H3/t14-,17-/m1/s1
InChIKeyXSPWFUUPFONKMS-RHSMWYFYSA-N
MW346.47 g/mol
LogP2.83
Rot. Bonds7

About cyclopropyl-[(3R,4R)-4-[(3-ethoxy-4-methoxyphenyl)methylamino]-3-methylpiperidin-1-yl]methanone

cyclopropyl-[(3R,4R)-4-[(3-ethoxy-4-methoxyphenyl)methylamino]-3-methylpiperidin-1-yl]methanone (PubChem CID 97029688) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is cyclopropyl-[(3R,4R)-4-[(3-ethoxy-4-methoxyphenyl)methylamino]-3-methylpiperidin-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[(3R,4R)-4-[(3-ethoxy-4-methoxyphenyl)methylamino]-3-methylpiperidin-1-yl]methanone
PubChem CID97029688
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Namecyclopropyl-[(3R,4R)-4-[(3-ethoxy-4-methoxyphenyl)methylamino]-3-methylpiperidin-1-yl]methanone
SMILESCCOc1cc(CN[C@@H]2CCN(C(=O)C3CC3)C[C@H]2C)ccc1OC
InChIInChI=1S/C20H30N2O3/c1-4-25-19-11-15(5-8-18(19)24-3)12-21-17-9-10-22(13-14(17)2)20(23)16-6-7-16/h5,8,11,14,16-17,21H,4,6-7,9-10,12-13H2,1-3H3/t14-,17-/m1/s1
InChIKeyXSPWFUUPFONKMS-RHSMWYFYSA-N
XLogP2.83
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze cyclopropyl-[(3R,4R)-4-[(3-ethoxy-4-methoxyphenyl)methylamino]-3-methylpiperidin-1-yl]methanone with MolForge

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Related Compounds

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
cyclopropyl-[(3R,4R)-4-[(4-methoxyphenyl)methylamino]-3-methylpiperidin-1-yl]methanone
CID 97024595
1-[4-[(3-fluoro-4-methoxyphenyl)methylamino]-3-methylpiperidin-1-yl]propan-1-one
CID 71927531
cyclopropyl-[(3R,4R)-3-methyl-4-[(4-propoxyphenyl)methylamino]piperidin-1-yl]methanone
CID 97027957
1-[(3R,4R)-4-[(3-fluoro-4-methoxyphenyl)methylamino]-3-methylpiperidin-1-yl]ethanone
CID 97024559
[(3S,4R)-4-[(4-chloro-3-fluorophenyl)methylamino]-3-methylpiperidin-1-yl]-cyclopropylmethanone
CID 96513568
cyclopropyl-[(3S,4R)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-methylpiperidin-1-yl]methanone
CID 97024600
N-[(3-ethoxy-4-methoxyphenyl)methyl]-2,4-dimethylcyclohexan-1-amine
CID 63994874
N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[(2S)-2-methylpiperidin-1-yl]azetidine-1-carboxamide
CID 125445475
cyclopropyl-[(3R,4R)-3-methyl-4-[[3-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]methanone
CID 96513611
[1-(3-ethoxy-4-methoxybenzoyl)piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 55662274

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[(3R,4R)-4-[(3-ethoxy-4-methoxyphenyl)methylamino]-3-methylpiperidin-1-yl]methanone?
The IUPAC name of cyclopropyl-[(3R,4R)-4-[(3-ethoxy-4-methoxyphenyl)methylamino]-3-methylpiperidin-1-yl]methanone (CID 97029688) is cyclopropyl-[(3R,4R)-4-[(3-ethoxy-4-methoxyphenyl)methylamino]-3-methylpiperidin-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[(3R,4R)-4-[(3-ethoxy-4-methoxyphenyl)methylamino]-3-methylpiperidin-1-yl]methanone?
The canonical SMILES for cyclopropyl-[(3R,4R)-4-[(3-ethoxy-4-methoxyphenyl)methylamino]-3-methylpiperidin-1-yl]methanone is CCOc1cc(CN[C@@H]2CCN(C(=O)C3CC3)C[C@H]2C)ccc1OC.
What is the InChIKey of cyclopropyl-[(3R,4R)-4-[(3-ethoxy-4-methoxyphenyl)methylamino]-3-methylpiperidin-1-yl]methanone?
The InChIKey is XSPWFUUPFONKMS-RHSMWYFYSA-N. The full InChI is InChI=1S/C20H30N2O3/c1-4-25-19-11-15(5-8-18(19)24-3)12-21-17-9-10-22(13-14(17)2)20(23)16-6-7-16/h5,8,11,14,16-17,21H,4,6-7,9-10,12-13H2,1-3H3/t14-,17-/m1/s1.
What are the key properties of cyclopropyl-[(3R,4R)-4-[(3-ethoxy-4-methoxyphenyl)methylamino]-3-methylpiperidin-1-yl]methanone?
cyclopropyl-[(3R,4R)-4-[(3-ethoxy-4-methoxyphenyl)methylamino]-3-methylpiperidin-1-yl]methanone has a molecular weight of 346.47 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[(3R,4R)-4-[(3-ethoxy-4-methoxyphenyl)methylamino]-3-methylpiperidin-1-yl]methanone is sourced from PubChem (CID 97029688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).