2-cyclohexyl-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide

C20H30N2O2 — CID 90328754

IUPAC2-cyclohexyl-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide
SMILESO=C(CC1CCCCC1)NC[C@H](O)CN1CCc2ccccc2C1
InChIInChI=1S/C20H30N2O2/c23-19(13-21-20(24)12-16-6-2-1-3-7-16)15-22-11-10-17-8-4-5-9-18(17)14-22/h4-5,8-9,16,19,23H,1-3,6-7,10-15H2,(H,21,24)/t19-/m0/s1
InChIKeyKMVRFQZNMXCWOF-IBGZPJMESA-N
MW330.47 g/mol
LogP2.49
Rot. Bonds6

About 2-cyclohexyl-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide

2-cyclohexyl-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide (PubChem CID 90328754) has the molecular formula C20H30N2O2 and a molecular weight of 330.47 g/mol. Its IUPAC name is 2-cyclohexyl-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide.

Molecular Properties

Compound Name2-cyclohexyl-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide
PubChem CID90328754
Molecular FormulaC20H30N2O2
Molecular Weight330.47 g/mol
Exact Mass330.23
IUPAC Name2-cyclohexyl-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide
SMILESO=C(CC1CCCCC1)NC[C@H](O)CN1CCc2ccccc2C1
InChIInChI=1S/C20H30N2O2/c23-19(13-21-20(24)12-16-6-2-1-3-7-16)15-22-11-10-17-8-4-5-9-18(17)14-22/h4-5,8-9,16,19,23H,1-3,6-7,10-15H2,(H,21,24)/t19-/m0/s1
InChIKeyKMVRFQZNMXCWOF-IBGZPJMESA-N
XLogP2.49
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-2-cyclohexyl-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one
CID 23646027
1-(1-cyclohexyl-7-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2R)-2-hydroxypropyl]amino]ethanone
CID 25119856
1-(8-fluoro-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2R)-2-hydroxypropyl]amino]ethanone
CID 59396210
1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2S)-2-hydroxybutyl]amino]ethanone
CID 59396356
1-(1-cyclohexyl-5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2R)-2-hydroxypropyl]amino]ethanone
CID 59396534
1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2R)-2-hydroxybutyl]amino]ethanone
CID 59396624
(3S,4aS,8aS)-N-tert-butyl-2-[(2R)-3-[(4-fluorophenyl)methylamino]-2-hydroxypropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 168270728
(3S,4aS,8aS)-2-[(2R)-3-(benzylamino)-2-hydroxypropyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 168292133
(3S,4aS,8aS)-N-tert-butyl-2-[(2R)-3-[(3-fluorophenyl)methylamino]-2-hydroxypropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 168294973
N-{[2-(morpholin-4-ylacetyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}cyclohexanecarboxamide
CID 655404
2-benzyl-3-(3,4-dihydroisoquinolin-2(1H)-yl)-N-hydroxy-3-oxopropanamide
CID 16115017
(3R)-3-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-phenylbutan-1-one
CID 16736385

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide?
The IUPAC name of 2-cyclohexyl-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide (CID 90328754) is 2-cyclohexyl-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide.
What is the SMILES notation for 2-cyclohexyl-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide?
The canonical SMILES for 2-cyclohexyl-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide is O=C(CC1CCCCC1)NC[C@H](O)CN1CCc2ccccc2C1.
What is the InChIKey of 2-cyclohexyl-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide?
The InChIKey is KMVRFQZNMXCWOF-IBGZPJMESA-N. The full InChI is InChI=1S/C20H30N2O2/c23-19(13-21-20(24)12-16-6-2-1-3-7-16)15-22-11-10-17-8-4-5-9-18(17)14-22/h4-5,8-9,16,19,23H,1-3,6-7,10-15H2,(H,21,24)/t19-/m0/s1.
What are the key properties of 2-cyclohexyl-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide?
2-cyclohexyl-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide has a molecular weight of 330.47 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide is sourced from PubChem (CID 90328754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).