(2S)-2-(3-methoxyphenoxy)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]butanamide

C25H34N2O3 — CID 125043999

IUPAC(2S)-2-(3-methoxyphenoxy)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]butanamide
SMILESCC[C@H](Oc1cccc(OC)c1)C(=O)N[C@@H](C)c1ccc(N2CCC[C@H](C)C2)cc1
InChIInChI=1S/C25H34N2O3/c1-5-24(30-23-10-6-9-22(16-23)29-4)25(28)26-19(3)20-11-13-21(14-12-20)27-15-7-8-18(2)17-27/h6,9-14,16,18-19,24H,5,7-8,15,17H2,1-4H3,(H,26,28)/t18-,19-,24-/m0/s1
InChIKeyLNWQRIYADVYMFJ-JXQFQVJHSA-N
MW410.56 g/mol
LogP4.97
Rot. Bonds8

About (2S)-2-(3-methoxyphenoxy)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]butanamide

(2S)-2-(3-methoxyphenoxy)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]butanamide (PubChem CID 125043999) has the molecular formula C25H34N2O3 and a molecular weight of 410.56 g/mol. Its IUPAC name is (2S)-2-(3-methoxyphenoxy)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]butanamide.

Molecular Properties

Compound Name(2S)-2-(3-methoxyphenoxy)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]butanamide
PubChem CID125043999
Molecular FormulaC25H34N2O3
Molecular Weight410.56 g/mol
Exact Mass410.26
IUPAC Name(2S)-2-(3-methoxyphenoxy)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]butanamide
SMILESCC[C@H](Oc1cccc(OC)c1)C(=O)N[C@@H](C)c1ccc(N2CCC[C@H](C)C2)cc1
InChIInChI=1S/C25H34N2O3/c1-5-24(30-23-10-6-9-22(16-23)29-4)25(28)26-19(3)20-11-13-21(14-12-20)27-15-7-8-18(2)17-27/h6,9-14,16,18-19,24H,5,7-8,15,17H2,1-4H3,(H,26,28)/t18-,19-,24-/m0/s1
InChIKeyLNWQRIYADVYMFJ-JXQFQVJHSA-N
XLogP4.97
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]-2-naphthalen-2-yloxybutanamide
CID 132669057
(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
(2S)-2-(2,4-dimethylphenoxy)-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]butanamide
CID 125044572
(2R)-2-(3-methoxyphenoxy)-N-[(1S)-1-(4-methoxyphenyl)ethyl]butanamide
CID 99131338
3,5-dimethoxy-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]benzamide
CID 132657563
2-(3-methoxyphenoxy)-N-[1-(4-methylphenyl)ethyl]butanamide
CID 43875959
2-methyl-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide
CID 98771920
(2R)-2-(3,4-dimethylphenoxy)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide
CID 125043996
2-(3-methylphenoxy)-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide
CID 125042786
2-(4-tert-butylphenoxy)-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]butanamide
CID 132670980
(2R)-N-[(2R)-butan-2-yl]-2-(3-methoxyphenoxy)butanamide
CID 38004454

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-methoxyphenoxy)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]butanamide?
The IUPAC name of (2S)-2-(3-methoxyphenoxy)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]butanamide (CID 125043999) is (2S)-2-(3-methoxyphenoxy)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]butanamide.
What is the SMILES notation for (2S)-2-(3-methoxyphenoxy)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]butanamide?
The canonical SMILES for (2S)-2-(3-methoxyphenoxy)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]butanamide is CC[C@H](Oc1cccc(OC)c1)C(=O)N[C@@H](C)c1ccc(N2CCC[C@H](C)C2)cc1.
What is the InChIKey of (2S)-2-(3-methoxyphenoxy)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]butanamide?
The InChIKey is LNWQRIYADVYMFJ-JXQFQVJHSA-N. The full InChI is InChI=1S/C25H34N2O3/c1-5-24(30-23-10-6-9-22(16-23)29-4)25(28)26-19(3)20-11-13-21(14-12-20)27-15-7-8-18(2)17-27/h6,9-14,16,18-19,24H,5,7-8,15,17H2,1-4H3,(H,26,28)/t18-,19-,24-/m0/s1.
What are the key properties of (2S)-2-(3-methoxyphenoxy)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]butanamide?
(2S)-2-(3-methoxyphenoxy)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]butanamide has a molecular weight of 410.56 g/mol, XLogP of 4.97, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-methoxyphenoxy)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]butanamide is sourced from PubChem (CID 125043999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).