3-(4-hydroxyphenyl)-N-[(2S)-1-[(3S,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]propanamide

C27H38N2O3 — CID 10320936

IUPAC3-(4-hydroxyphenyl)-N-[(2S)-1-[(3S,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]propanamide
SMILESCC(C)[C@@H](CN1CC[C@](C)(c2cccc(O)c2)[C@H](C)C1)NC(=O)CCc1ccc(O)cc1
InChIInChI=1S/C27H38N2O3/c1-19(2)25(28-26(32)13-10-21-8-11-23(30)12-9-21)18-29-15-14-27(4,20(3)17-29)22-6-5-7-24(31)16-22/h5-9,11-12,16,19-20,25,30-31H,10,13-15,17-18H2,1-4H3,(H,28,32)/t20-,25-,27+/m1/s1
InChIKeyBOXRUELCJUEBJH-WMBPSLEXSA-N
MW438.61 g/mol
LogP4.47
Rot. Bonds8

About 3-(4-hydroxyphenyl)-N-[(2S)-1-[(3S,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]propanamide

3-(4-hydroxyphenyl)-N-[(2S)-1-[(3S,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]propanamide (PubChem CID 10320936) has the molecular formula C27H38N2O3 and a molecular weight of 438.61 g/mol. Its IUPAC name is 3-(4-hydroxyphenyl)-N-[(2S)-1-[(3S,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]propanamide.

Molecular Properties

Compound Name3-(4-hydroxyphenyl)-N-[(2S)-1-[(3S,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]propanamide
PubChem CID10320936
Molecular FormulaC27H38N2O3
Molecular Weight438.61 g/mol
Exact Mass438.29
IUPAC Name3-(4-hydroxyphenyl)-N-[(2S)-1-[(3S,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]propanamide
SMILESCC(C)[C@@H](CN1CC[C@](C)(c2cccc(O)c2)[C@H](C)C1)NC(=O)CCc1ccc(O)cc1
InChIInChI=1S/C27H38N2O3/c1-19(2)25(28-26(32)13-10-21-8-11-23(30)12-9-21)18-29-15-14-27(4,20(3)17-29)22-6-5-7-24(31)16-22/h5-9,11-12,16,19-20,25,30-31H,10,13-15,17-18H2,1-4H3,(H,28,32)/t20-,25-,27+/m1/s1
InChIKeyBOXRUELCJUEBJH-WMBPSLEXSA-N
XLogP4.47
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.61
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxyphenyl)-N-[(2S)-1-[(3S,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]propanamide?
The IUPAC name of 3-(4-hydroxyphenyl)-N-[(2S)-1-[(3S,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]propanamide (CID 10320936) is 3-(4-hydroxyphenyl)-N-[(2S)-1-[(3S,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]propanamide.
What is the SMILES notation for 3-(4-hydroxyphenyl)-N-[(2S)-1-[(3S,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]propanamide?
The canonical SMILES for 3-(4-hydroxyphenyl)-N-[(2S)-1-[(3S,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]propanamide is CC(C)[C@@H](CN1CC[C@](C)(c2cccc(O)c2)[C@H](C)C1)NC(=O)CCc1ccc(O)cc1.
What is the InChIKey of 3-(4-hydroxyphenyl)-N-[(2S)-1-[(3S,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]propanamide?
The InChIKey is BOXRUELCJUEBJH-WMBPSLEXSA-N. The full InChI is InChI=1S/C27H38N2O3/c1-19(2)25(28-26(32)13-10-21-8-11-23(30)12-9-21)18-29-15-14-27(4,20(3)17-29)22-6-5-7-24(31)16-22/h5-9,11-12,16,19-20,25,30-31H,10,13-15,17-18H2,1-4H3,(H,28,32)/t20-,25-,27+/m1/s1.
What are the key properties of 3-(4-hydroxyphenyl)-N-[(2S)-1-[(3S,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]propanamide?
3-(4-hydroxyphenyl)-N-[(2S)-1-[(3S,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]propanamide has a molecular weight of 438.61 g/mol, XLogP of 4.47, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxyphenyl)-N-[(2S)-1-[(3S,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]propanamide is sourced from PubChem (CID 10320936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).