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

C19H22N2O2 — CID 76902885

IUPACN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide
SMILESO=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccccc1
InChIInChI=1S/C19H22N2O2/c22-18(12-20-19(23)16-7-2-1-3-8-16)14-21-11-10-15-6-4-5-9-17(15)13-21/h1-9,18,22H,10-14H2,(H,20,23)/t18-/m0/s1
InChIKeyJYSFCCVCBMGCMA-SFHVURJKSA-N
MW310.40 g/mol
LogP1.84
Rot. Bonds5

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

N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide (PubChem CID 76902885) has the molecular formula C19H22N2O2 and a molecular weight of 310.40 g/mol. Its IUPAC name is N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide.

Molecular Properties

Compound NameN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide
PubChem CID76902885
Molecular FormulaC19H22N2O2
Molecular Weight310.40 g/mol
Exact Mass310.17
IUPAC NameN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide
SMILESO=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccccc1
InChIInChI=1S/C19H22N2O2/c22-18(12-20-19(23)16-7-2-1-3-8-16)14-21-11-10-15-6-4-5-9-17(15)13-21/h1-9,18,22H,10-14H2,(H,20,23)/t18-/m0/s1
InChIKeyJYSFCCVCBMGCMA-SFHVURJKSA-N
XLogP1.84
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide?
The IUPAC name of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide (CID 76902885) is N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide.
What is the SMILES notation for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide?
The canonical SMILES for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide is O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccccc1.
What is the InChIKey of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide?
The InChIKey is JYSFCCVCBMGCMA-SFHVURJKSA-N. The full InChI is InChI=1S/C19H22N2O2/c22-18(12-20-19(23)16-7-2-1-3-8-16)14-21-11-10-15-6-4-5-9-17(15)13-21/h1-9,18,22H,10-14H2,(H,20,23)/t18-/m0/s1.
What are the key properties of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide?
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide has a molecular weight of 310.40 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide is sourced from PubChem (CID 76902885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).