(2R)-2-(3,4-dimethylphenoxy)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide

C25H34N2O2 — CID 125043996

IUPAC(2R)-2-(3,4-dimethylphenoxy)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide
SMILESCc1ccc(O[C@H](C)C(=O)N[C@@H](C)c2ccc(N3CCC[C@H](C)C3)cc2)cc1C
InChIInChI=1S/C25H34N2O2/c1-17-7-6-14-27(16-17)23-11-9-22(10-12-23)20(4)26-25(28)21(5)29-24-13-8-18(2)19(3)15-24/h8-13,15,17,20-21H,6-7,14,16H2,1-5H3,(H,26,28)/t17-,20-,21+/m0/s1
InChIKeyLNEIWOMEMSFWTF-DZFGPLHGSA-N
MW394.56 g/mol
LogP5.18
Rot. Bonds6

About (2R)-2-(3,4-dimethylphenoxy)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide

(2R)-2-(3,4-dimethylphenoxy)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide (PubChem CID 125043996) has the molecular formula C25H34N2O2 and a molecular weight of 394.56 g/mol. Its IUPAC name is (2R)-2-(3,4-dimethylphenoxy)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide.

Molecular Properties

Compound Name(2R)-2-(3,4-dimethylphenoxy)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide
PubChem CID125043996
Molecular FormulaC25H34N2O2
Molecular Weight394.56 g/mol
Exact Mass394.26
IUPAC Name(2R)-2-(3,4-dimethylphenoxy)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide
SMILESCc1ccc(O[C@H](C)C(=O)N[C@@H](C)c2ccc(N3CCC[C@H](C)C3)cc2)cc1C
InChIInChI=1S/C25H34N2O2/c1-17-7-6-14-27(16-17)23-11-9-22(10-12-23)20(4)26-25(28)21(5)29-24-13-8-18(2)19(3)15-24/h8-13,15,17,20-21H,6-7,14,16H2,1-5H3,(H,26,28)/t17-,20-,21+/m0/s1
InChIKeyLNEIWOMEMSFWTF-DZFGPLHGSA-N
XLogP5.18
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.56
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[(1S)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide
CID 125052848
(2R)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide
CID 125063920
2-methyl-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide
CID 98771920
N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanamide
CID 133228992
(2S)-2-(3,5-dimethylphenoxy)-N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]butanamide
CID 125044759
(2S)-2-(2,5-dimethylphenoxy)-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]butanamide
CID 125044052
(2R)-2-(3,4-dimethylphenoxy)-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]propanamide
CID 94843433
N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]-2-naphthalen-2-yloxybutanamide
CID 132669057
(2S)-2-(2,4-dimethylphenoxy)-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]butanamide
CID 125044572
1-(3,4-dimethylphenyl)-3-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea
CID 125049107
(2S)-2-(3-methoxyphenoxy)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]butanamide
CID 125043999
3,5-dimethoxy-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]benzamide
CID 132657563

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3,4-dimethylphenoxy)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide?
The IUPAC name of (2R)-2-(3,4-dimethylphenoxy)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide (CID 125043996) is (2R)-2-(3,4-dimethylphenoxy)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide.
What is the SMILES notation for (2R)-2-(3,4-dimethylphenoxy)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide?
The canonical SMILES for (2R)-2-(3,4-dimethylphenoxy)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide is Cc1ccc(O[C@H](C)C(=O)N[C@@H](C)c2ccc(N3CCC[C@H](C)C3)cc2)cc1C.
What is the InChIKey of (2R)-2-(3,4-dimethylphenoxy)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide?
The InChIKey is LNEIWOMEMSFWTF-DZFGPLHGSA-N. The full InChI is InChI=1S/C25H34N2O2/c1-17-7-6-14-27(16-17)23-11-9-22(10-12-23)20(4)26-25(28)21(5)29-24-13-8-18(2)19(3)15-24/h8-13,15,17,20-21H,6-7,14,16H2,1-5H3,(H,26,28)/t17-,20-,21+/m0/s1.
What are the key properties of (2R)-2-(3,4-dimethylphenoxy)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide?
(2R)-2-(3,4-dimethylphenoxy)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide has a molecular weight of 394.56 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3,4-dimethylphenoxy)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide is sourced from PubChem (CID 125043996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).