(2S)-2-(2,3-dimethylphenoxy)-N-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]butanamide

C25H34N2O3 — CID 99972645

IUPAC(2S)-2-(2,3-dimethylphenoxy)-N-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]butanamide
SMILESCC[C@H](Oc1cccc(C)c1C)C(=O)NCc1ccc(OC2CCN(C)CC2)cc1
InChIInChI=1S/C25H34N2O3/c1-5-23(30-24-8-6-7-18(2)19(24)3)25(28)26-17-20-9-11-21(12-10-20)29-22-13-15-27(4)16-14-22/h6-12,22-23H,5,13-17H2,1-4H3,(H,26,28)/t23-/m0/s1
InChIKeyLOROWPWXULRCJE-QHCPKHFHSA-N
MW410.56 g/mol
LogP4.25
Rot. Bonds8

About (2S)-2-(2,3-dimethylphenoxy)-N-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]butanamide

(2S)-2-(2,3-dimethylphenoxy)-N-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]butanamide (PubChem CID 99972645) has the molecular formula C25H34N2O3 and a molecular weight of 410.56 g/mol. Its IUPAC name is (2S)-2-(2,3-dimethylphenoxy)-N-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]butanamide.

Molecular Properties

Compound Name(2S)-2-(2,3-dimethylphenoxy)-N-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]butanamide
PubChem CID99972645
Molecular FormulaC25H34N2O3
Molecular Weight410.56 g/mol
Exact Mass410.26
IUPAC Name(2S)-2-(2,3-dimethylphenoxy)-N-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]butanamide
SMILESCC[C@H](Oc1cccc(C)c1C)C(=O)NCc1ccc(OC2CCN(C)CC2)cc1
InChIInChI=1S/C25H34N2O3/c1-5-23(30-24-8-6-7-18(2)19(24)3)25(28)26-17-20-9-11-21(12-10-20)29-22-13-15-27(4)16-14-22/h6-12,22-23H,5,13-17H2,1-4H3,(H,26,28)/t23-/m0/s1
InChIKeyLOROWPWXULRCJE-QHCPKHFHSA-N
XLogP4.25
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 ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(4-methoxyphenoxy)-N-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]butanamide
CID 99971607
2-(2,3-dimethylphenoxy)-N-[(4-ethoxyphenyl)methyl]butanamide
CID 46778407
(2R)-2-(2,3-dimethylphenoxy)-N-[(4-propan-2-yloxyphenyl)methyl]butanamide
CID 28574055
(2R)-2-(2,3-dimethylphenoxy)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide
CID 94015566
2-(2-ethylphenoxy)-N-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]propanamide
CID 132660321
(2S)-2-(2,3-dimethylphenoxy)-N-[(4-morpholin-4-ylphenyl)methyl]butanamide
CID 28635390
2-(2,3-dimethylphenoxy)-N-[(4-morpholin-4-ylphenyl)methyl]butanamide
CID 43886298
(2R)-N-[[4-(diethylamino)phenyl]methyl]-2-(2,3-dimethylphenoxy)butanamide
CID 100623630
2-(2,3-dimethylphenoxy)-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide
CID 43885146
(2R)-2-(2,3-dimethylphenoxy)-N-[3-(4-methylpiperidin-1-yl)propyl]butanamide
CID 30396485
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2,3-dimethylphenoxy)butanamide
CID 28564509
(2R)-N-cyclopentyl-2-(2,3-dimethylphenoxy)butanamide
CID 92677449

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,3-dimethylphenoxy)-N-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]butanamide?
The IUPAC name of (2S)-2-(2,3-dimethylphenoxy)-N-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]butanamide (CID 99972645) is (2S)-2-(2,3-dimethylphenoxy)-N-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]butanamide.
What is the SMILES notation for (2S)-2-(2,3-dimethylphenoxy)-N-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]butanamide?
The canonical SMILES for (2S)-2-(2,3-dimethylphenoxy)-N-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]butanamide is CC[C@H](Oc1cccc(C)c1C)C(=O)NCc1ccc(OC2CCN(C)CC2)cc1.
What is the InChIKey of (2S)-2-(2,3-dimethylphenoxy)-N-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]butanamide?
The InChIKey is LOROWPWXULRCJE-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H34N2O3/c1-5-23(30-24-8-6-7-18(2)19(24)3)25(28)26-17-20-9-11-21(12-10-20)29-22-13-15-27(4)16-14-22/h6-12,22-23H,5,13-17H2,1-4H3,(H,26,28)/t23-/m0/s1.
What are the key properties of (2S)-2-(2,3-dimethylphenoxy)-N-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]butanamide?
(2S)-2-(2,3-dimethylphenoxy)-N-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]butanamide has a molecular weight of 410.56 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,3-dimethylphenoxy)-N-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]butanamide is sourced from PubChem (CID 99972645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).