2-(2,3-dihydroxypropoxy)-5-[1-hydroxy-2-(4-phenylbutan-2-ylamino)ethyl]benzamide

C22H30N2O5 — CID 21488921

IUPAC2-(2,3-dihydroxypropoxy)-5-[1-hydroxy-2-(4-phenylbutan-2-ylamino)ethyl]benzamide
SMILESCC(CCc1ccccc1)NCC(O)c1ccc(OCC(O)CO)c(C(N)=O)c1
InChIInChI=1S/C22H30N2O5/c1-15(7-8-16-5-3-2-4-6-16)24-12-20(27)17-9-10-21(19(11-17)22(23)28)29-14-18(26)13-25/h2-6,9-11,15,18,20,24-27H,7-8,12-14H2,1H3,(H2,23,28)
InChIKeyOMTHCDVSYRQDQH-UHFFFAOYSA-N
MW402.49 g/mol
LogP1.16
Rot. Bonds12

About 2-(2,3-dihydroxypropoxy)-5-[1-hydroxy-2-(4-phenylbutan-2-ylamino)ethyl]benzamide

2-(2,3-dihydroxypropoxy)-5-[1-hydroxy-2-(4-phenylbutan-2-ylamino)ethyl]benzamide (PubChem CID 21488921) has the molecular formula C22H30N2O5 and a molecular weight of 402.49 g/mol. Its IUPAC name is 2-(2,3-dihydroxypropoxy)-5-[1-hydroxy-2-(4-phenylbutan-2-ylamino)ethyl]benzamide.

Molecular Properties

Compound Name2-(2,3-dihydroxypropoxy)-5-[1-hydroxy-2-(4-phenylbutan-2-ylamino)ethyl]benzamide
PubChem CID21488921
Molecular FormulaC22H30N2O5
Molecular Weight402.49 g/mol
Exact Mass402.22
IUPAC Name2-(2,3-dihydroxypropoxy)-5-[1-hydroxy-2-(4-phenylbutan-2-ylamino)ethyl]benzamide
SMILESCC(CCc1ccccc1)NCC(O)c1ccc(OCC(O)CO)c(C(N)=O)c1
InChIInChI=1S/C22H30N2O5/c1-15(7-8-16-5-3-2-4-6-16)24-12-20(27)17-9-10-21(19(11-17)22(23)28)29-14-18(26)13-25/h2-6,9-11,15,18,20,24-27H,7-8,12-14H2,1H3,(H2,23,28)
InChIKeyOMTHCDVSYRQDQH-UHFFFAOYSA-N
XLogP1.16
TPSA125.04 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 51.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

5-[1-hydroxy-2-(4-phenylbutan-2-ylamino)ethyl]-2-(3-methoxypropoxy)benzamide
CID 21488926
2-(2-ethoxyethoxy)-5-[1-hydroxy-2-(4-phenylbutan-2-ylamino)ethyl]benzamide;hydrochloride
CID 21488915
5-[2-(butan-2-ylamino)-1-hydroxyethyl]-2-(2-hydroxyethoxy)benzamide
CID 21488897
methyl 2-[2-hydroxy-3-(4-phenylbutan-2-ylamino)propoxy]benzoate
CID 15572779
2-hydroxy-5-[1-hydroxy-2-(4-phenylmethoxybutan-2-ylamino)ethyl]benzamide
CID 13116906
2-(1-ethoxyethoxy)-5-[1-hydroxy-2-[4-(4-methoxyphenyl)butan-2-ylamino]ethyl]benzamide
CID 21488920
methyl 4-[3-[[2-(3-carbamoyl-4-hydroxyphenyl)-2-hydroxyethyl]amino]butyl]benzoate
CID 12814758
5-[2-[4-(4-fluorophenyl)butan-2-ylamino]-1-hydroxyethyl]-2-hydroxybenzamide
CID 12814711
2-[(1R)-1-hydroxy-2-[[(2R)-4-phenylbutan-2-yl]amino]ethoxy]benzamide
CID 70386564
4-[1-hydroxy-2-(4-phenylbutan-2-ylamino)ethyl]phenol
CID 11565452
2-(2-ethoxyethoxy)-5-[1-hydroxy-2-[(2-methyl-3-phenylpropyl)amino]ethyl]benzamide
CID 54498554
2-(aminomethyl)-4-[1-hydroxy-2-(4-phenylbutan-2-ylamino)ethyl]phenol
CID 151436293

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydroxypropoxy)-5-[1-hydroxy-2-(4-phenylbutan-2-ylamino)ethyl]benzamide?
The IUPAC name of 2-(2,3-dihydroxypropoxy)-5-[1-hydroxy-2-(4-phenylbutan-2-ylamino)ethyl]benzamide (CID 21488921) is 2-(2,3-dihydroxypropoxy)-5-[1-hydroxy-2-(4-phenylbutan-2-ylamino)ethyl]benzamide.
What is the SMILES notation for 2-(2,3-dihydroxypropoxy)-5-[1-hydroxy-2-(4-phenylbutan-2-ylamino)ethyl]benzamide?
The canonical SMILES for 2-(2,3-dihydroxypropoxy)-5-[1-hydroxy-2-(4-phenylbutan-2-ylamino)ethyl]benzamide is CC(CCc1ccccc1)NCC(O)c1ccc(OCC(O)CO)c(C(N)=O)c1.
What is the InChIKey of 2-(2,3-dihydroxypropoxy)-5-[1-hydroxy-2-(4-phenylbutan-2-ylamino)ethyl]benzamide?
The InChIKey is OMTHCDVSYRQDQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O5/c1-15(7-8-16-5-3-2-4-6-16)24-12-20(27)17-9-10-21(19(11-17)22(23)28)29-14-18(26)13-25/h2-6,9-11,15,18,20,24-27H,7-8,12-14H2,1H3,(H2,23,28).
What are the key properties of 2-(2,3-dihydroxypropoxy)-5-[1-hydroxy-2-(4-phenylbutan-2-ylamino)ethyl]benzamide?
2-(2,3-dihydroxypropoxy)-5-[1-hydroxy-2-(4-phenylbutan-2-ylamino)ethyl]benzamide has a molecular weight of 402.49 g/mol, XLogP of 1.16, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydroxypropoxy)-5-[1-hydroxy-2-(4-phenylbutan-2-ylamino)ethyl]benzamide is sourced from PubChem (CID 21488921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).