N-[(2R)-2-hydroxy-3-(1,3,4,5-tetrahydroisoindol-2-yl)propyl]-3-(oxan-4-ylamino)benzamide

C23H31N3O3 — CID 139437878

IUPACN-[(2R)-2-hydroxy-3-(1,3,4,5-tetrahydroisoindol-2-yl)propyl]-3-(oxan-4-ylamino)benzamide
SMILESO=C(NC[C@@H](O)CN1CC2=C(CCC=C2)C1)c1cccc(NC2CCOCC2)c1
InChIInChI=1S/C23H31N3O3/c27-22(16-26-14-18-4-1-2-5-19(18)15-26)13-24-23(28)17-6-3-7-21(12-17)25-20-8-10-29-11-9-20/h1,3-4,6-7,12,20,22,25,27H,2,5,8-11,13-16H2,(H,24,28)/t22-/m1/s1
InChIKeyWZZNAIJYQGYUEK-JOCHJYFZSA-N
MW397.52 g/mol
LogP2.33
Rot. Bonds7

About N-[(2R)-2-hydroxy-3-(1,3,4,5-tetrahydroisoindol-2-yl)propyl]-3-(oxan-4-ylamino)benzamide

N-[(2R)-2-hydroxy-3-(1,3,4,5-tetrahydroisoindol-2-yl)propyl]-3-(oxan-4-ylamino)benzamide (PubChem CID 139437878) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is N-[(2R)-2-hydroxy-3-(1,3,4,5-tetrahydroisoindol-2-yl)propyl]-3-(oxan-4-ylamino)benzamide.

Molecular Properties

Compound NameN-[(2R)-2-hydroxy-3-(1,3,4,5-tetrahydroisoindol-2-yl)propyl]-3-(oxan-4-ylamino)benzamide
PubChem CID139437878
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC NameN-[(2R)-2-hydroxy-3-(1,3,4,5-tetrahydroisoindol-2-yl)propyl]-3-(oxan-4-ylamino)benzamide
SMILESO=C(NC[C@@H](O)CN1CC2=C(CCC=C2)C1)c1cccc(NC2CCOCC2)c1
InChIInChI=1S/C23H31N3O3/c27-22(16-26-14-18-4-1-2-5-19(18)15-26)13-24-23(28)17-6-3-7-21(12-17)25-20-8-10-29-11-9-20/h1,3-4,6-7,12,20,22,25,27H,2,5,8-11,13-16H2,(H,24,28)/t22-/m1/s1
InChIKeyWZZNAIJYQGYUEK-JOCHJYFZSA-N
XLogP2.33
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(2-methyloxan-4-yl)amino]benzamide
CID 123868963
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-2-sulfanylbutyl]-3-(oxan-4-ylamino)benzamide
CID 123313250
N-ethyl-3-(oxan-4-ylamino)benzamide
CID 43680696
N-[(2S)-2-hydroxy-3-(3,4,5,6-tetrahydro-1H-isoquinolin-2-yl)propyl]-2H-benzotriazole-5-carboxamide
CID 139297385
N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxan-4-ylmethyl)benzamide
CID 147846071
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-fluoro-3-(oxan-4-ylamino)benzamide
CID 76901932
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[2-(oxan-4-yl)propyl]benzamide
CID 147751852
3-(cyclobutylamino)-N-[2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]benzamide
CID 166672355
N-[(2S)-3-[6-[[(4S)-3-cyclopentylimidazolidin-4-yl]methoxy]-5-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-3-(oxetan-3-ylamino)benzamide
CID 167203272
N-[2-hydroxy-3-[5-methyl-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-3-(oxetan-3-ylamino)benzamide
CID 166672304
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[(1-methylsulfonylpiperidin-4-yl)amino]pyridine-3-carboxamide
CID 123895356
4-cyclohexyl-N-(2-hydroxy-3-morpholin-4-ylpropyl)benzamide
CID 110887236

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-hydroxy-3-(1,3,4,5-tetrahydroisoindol-2-yl)propyl]-3-(oxan-4-ylamino)benzamide?
The IUPAC name of N-[(2R)-2-hydroxy-3-(1,3,4,5-tetrahydroisoindol-2-yl)propyl]-3-(oxan-4-ylamino)benzamide (CID 139437878) is N-[(2R)-2-hydroxy-3-(1,3,4,5-tetrahydroisoindol-2-yl)propyl]-3-(oxan-4-ylamino)benzamide.
What is the SMILES notation for N-[(2R)-2-hydroxy-3-(1,3,4,5-tetrahydroisoindol-2-yl)propyl]-3-(oxan-4-ylamino)benzamide?
The canonical SMILES for N-[(2R)-2-hydroxy-3-(1,3,4,5-tetrahydroisoindol-2-yl)propyl]-3-(oxan-4-ylamino)benzamide is O=C(NC[C@@H](O)CN1CC2=C(CCC=C2)C1)c1cccc(NC2CCOCC2)c1.
What is the InChIKey of N-[(2R)-2-hydroxy-3-(1,3,4,5-tetrahydroisoindol-2-yl)propyl]-3-(oxan-4-ylamino)benzamide?
The InChIKey is WZZNAIJYQGYUEK-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H31N3O3/c27-22(16-26-14-18-4-1-2-5-19(18)15-26)13-24-23(28)17-6-3-7-21(12-17)25-20-8-10-29-11-9-20/h1,3-4,6-7,12,20,22,25,27H,2,5,8-11,13-16H2,(H,24,28)/t22-/m1/s1.
What are the key properties of N-[(2R)-2-hydroxy-3-(1,3,4,5-tetrahydroisoindol-2-yl)propyl]-3-(oxan-4-ylamino)benzamide?
N-[(2R)-2-hydroxy-3-(1,3,4,5-tetrahydroisoindol-2-yl)propyl]-3-(oxan-4-ylamino)benzamide has a molecular weight of 397.52 g/mol, XLogP of 2.33, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-hydroxy-3-(1,3,4,5-tetrahydroisoindol-2-yl)propyl]-3-(oxan-4-ylamino)benzamide is sourced from PubChem (CID 139437878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).