5-[(1R)-2-[[(2R)-1-[3-[2-(1-adamantyl)ethoxy]phenyl]propan-2-yl]amino]-1-hydroxyethyl]-2-hydroxybenzamide

C30H40N2O4 — CID 67520606

IUPAC5-[(1R)-2-[[(2R)-1-[3-[2-(1-adamantyl)ethoxy]phenyl]propan-2-yl]amino]-1-hydroxyethyl]-2-hydroxybenzamide
SMILESC[C@H](Cc1cccc(OCCC23CC4CC(CC(C4)C2)C3)c1)NC[C@H](O)c1ccc(O)c(C(N)=O)c1
InChIInChI=1S/C30H40N2O4/c1-19(32-18-28(34)24-5-6-27(33)26(14-24)29(31)35)9-20-3-2-4-25(13-20)36-8-7-30-15-21-10-22(16-30)12-23(11-21)17-30/h2-6,13-14,19,21-23,28,32-34H,7-12,15-18H2,1H3,(H2,31,35)/t19-,21?,22?,23?,28+,30?/m1/s1
InChIKeyYEMQVNGVCXQEDK-RQVUDDGUSA-N
MW492.66 g/mol
LogP4.73
Rot. Bonds11

About 5-[(1R)-2-[[(2R)-1-[3-[2-(1-adamantyl)ethoxy]phenyl]propan-2-yl]amino]-1-hydroxyethyl]-2-hydroxybenzamide

5-[(1R)-2-[[(2R)-1-[3-[2-(1-adamantyl)ethoxy]phenyl]propan-2-yl]amino]-1-hydroxyethyl]-2-hydroxybenzamide (PubChem CID 67520606) has the molecular formula C30H40N2O4 and a molecular weight of 492.66 g/mol. Its IUPAC name is 5-[(1R)-2-[[(2R)-1-[3-[2-(1-adamantyl)ethoxy]phenyl]propan-2-yl]amino]-1-hydroxyethyl]-2-hydroxybenzamide.

Molecular Properties

Compound Name5-[(1R)-2-[[(2R)-1-[3-[2-(1-adamantyl)ethoxy]phenyl]propan-2-yl]amino]-1-hydroxyethyl]-2-hydroxybenzamide
PubChem CID67520606
Molecular FormulaC30H40N2O4
Molecular Weight492.66 g/mol
Exact Mass492.30
IUPAC Name5-[(1R)-2-[[(2R)-1-[3-[2-(1-adamantyl)ethoxy]phenyl]propan-2-yl]amino]-1-hydroxyethyl]-2-hydroxybenzamide
SMILESC[C@H](Cc1cccc(OCCC23CC4CC(CC(C4)C2)C3)c1)NC[C@H](O)c1ccc(O)c(C(N)=O)c1
InChIInChI=1S/C30H40N2O4/c1-19(32-18-28(34)24-5-6-27(33)26(14-24)29(31)35)9-20-3-2-4-25(13-20)36-8-7-30-15-21-10-22(16-30)12-23(11-21)17-30/h2-6,13-14,19,21-23,28,32-34H,7-12,15-18H2,1H3,(H2,31,35)/t19-,21?,22?,23?,28+,30?/m1/s1
InChIKeyYEMQVNGVCXQEDK-RQVUDDGUSA-N
XLogP4.73
TPSA104.81 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.66
LogP ≤ 54.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-hydroxy-5-[1-hydroxy-2-(4-phenylmethoxybutan-2-ylamino)ethyl]benzamide
CID 13116906
4-[(1R)-2-[[(2R)-1-[3-[2-(3-bicyclo[3.3.1]nonanyl)ethoxy]phenyl]propan-2-yl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
CID 71002116
N-(1-adamantyl)-2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetamide
CID 11420492
N-(1-adamantyl)-2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]phenyl]acetamide
CID 68837489
2-hydroxy-5-[1-hydroxy-2-[4-(pyrimidin-5-ylmethoxy)butan-2-ylamino]ethyl]benzamide
CID 20505301
5-[2-(4-anilinobutan-2-ylamino)-1-hydroxyethyl]-2-hydroxybenzamide
CID 54443827
methyl 4-[3-[[2-(3-carbamoyl-4-hydroxyphenyl)-2-hydroxyethyl]amino]butyl]benzoate
CID 12814758
3-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]-2-methylpropanoic acid
CID 68976870
5-[2-[4-(4-fluorophenyl)butan-2-ylamino]-1-hydroxyethyl]-2-hydroxybenzamide
CID 12814711
5-[2-(5,5-dimethoxyheptan-2-ylamino)-1-hydroxyethyl]-2-hydroxybenzamide;hydrochloride
CID 21389510
4-[(1R)-2-[[(2R)-1-[3-(2,2-difluoro-2-phenylethoxy)phenyl]propan-2-yl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
CID 67538069
2-hydroxy-5-[2-[(2-hydroxy-2-phenylethyl)amino]ethoxy]benzamide
CID 23276135

Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-2-[[(2R)-1-[3-[2-(1-adamantyl)ethoxy]phenyl]propan-2-yl]amino]-1-hydroxyethyl]-2-hydroxybenzamide?
The IUPAC name of 5-[(1R)-2-[[(2R)-1-[3-[2-(1-adamantyl)ethoxy]phenyl]propan-2-yl]amino]-1-hydroxyethyl]-2-hydroxybenzamide (CID 67520606) is 5-[(1R)-2-[[(2R)-1-[3-[2-(1-adamantyl)ethoxy]phenyl]propan-2-yl]amino]-1-hydroxyethyl]-2-hydroxybenzamide.
What is the SMILES notation for 5-[(1R)-2-[[(2R)-1-[3-[2-(1-adamantyl)ethoxy]phenyl]propan-2-yl]amino]-1-hydroxyethyl]-2-hydroxybenzamide?
The canonical SMILES for 5-[(1R)-2-[[(2R)-1-[3-[2-(1-adamantyl)ethoxy]phenyl]propan-2-yl]amino]-1-hydroxyethyl]-2-hydroxybenzamide is C[C@H](Cc1cccc(OCCC23CC4CC(CC(C4)C2)C3)c1)NC[C@H](O)c1ccc(O)c(C(N)=O)c1.
What is the InChIKey of 5-[(1R)-2-[[(2R)-1-[3-[2-(1-adamantyl)ethoxy]phenyl]propan-2-yl]amino]-1-hydroxyethyl]-2-hydroxybenzamide?
The InChIKey is YEMQVNGVCXQEDK-RQVUDDGUSA-N. The full InChI is InChI=1S/C30H40N2O4/c1-19(32-18-28(34)24-5-6-27(33)26(14-24)29(31)35)9-20-3-2-4-25(13-20)36-8-7-30-15-21-10-22(16-30)12-23(11-21)17-30/h2-6,13-14,19,21-23,28,32-34H,7-12,15-18H2,1H3,(H2,31,35)/t19-,21?,22?,23?,28+,30?/m1/s1.
What are the key properties of 5-[(1R)-2-[[(2R)-1-[3-[2-(1-adamantyl)ethoxy]phenyl]propan-2-yl]amino]-1-hydroxyethyl]-2-hydroxybenzamide?
5-[(1R)-2-[[(2R)-1-[3-[2-(1-adamantyl)ethoxy]phenyl]propan-2-yl]amino]-1-hydroxyethyl]-2-hydroxybenzamide has a molecular weight of 492.66 g/mol, XLogP of 4.73, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-2-[[(2R)-1-[3-[2-(1-adamantyl)ethoxy]phenyl]propan-2-yl]amino]-1-hydroxyethyl]-2-hydroxybenzamide is sourced from PubChem (CID 67520606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).