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

C22H29N3O3 — CID 76900983

IUPACN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[2-(methylamino)ethoxy]benzamide
SMILESCNCCOc1cccc(C(=O)NCC(O)CN2CCc3ccccc3C2)c1
InChIInChI=1S/C22H29N3O3/c1-23-10-12-28-21-8-4-7-18(13-21)22(27)24-14-20(26)16-25-11-9-17-5-2-3-6-19(17)15-25/h2-8,13,20,23,26H,9-12,14-16H2,1H3,(H,24,27)
InChIKeyMNVWMBWUTDPHDJ-UHFFFAOYSA-N
MW383.49 g/mol
LogP1.43
Rot. Bonds9

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

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[2-(methylamino)ethoxy]benzamide (PubChem CID 76900983) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[2-(methylamino)ethoxy]benzamide.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[2-(methylamino)ethoxy]benzamide
PubChem CID76900983
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[2-(methylamino)ethoxy]benzamide
SMILESCNCCOc1cccc(C(=O)NCC(O)CN2CCc3ccccc3C2)c1
InChIInChI=1S/C22H29N3O3/c1-23-10-12-28-21-8-4-7-18(13-21)22(27)24-14-20(26)16-25-11-9-17-5-2-3-6-19(17)15-25/h2-8,13,20,23,26H,9-12,14-16H2,1H3,(H,24,27)
InChIKeyMNVWMBWUTDPHDJ-UHFFFAOYSA-N
XLogP1.43
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[2-(methylamino)ethoxy]benzamide?
The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[2-(methylamino)ethoxy]benzamide (CID 76900983) is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[2-(methylamino)ethoxy]benzamide.
What is the SMILES notation for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[2-(methylamino)ethoxy]benzamide?
The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[2-(methylamino)ethoxy]benzamide is CNCCOc1cccc(C(=O)NCC(O)CN2CCc3ccccc3C2)c1.
What is the InChIKey of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[2-(methylamino)ethoxy]benzamide?
The InChIKey is MNVWMBWUTDPHDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-23-10-12-28-21-8-4-7-18(13-21)22(27)24-14-20(26)16-25-11-9-17-5-2-3-6-19(17)15-25/h2-8,13,20,23,26H,9-12,14-16H2,1H3,(H,24,27).
What are the key properties of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[2-(methylamino)ethoxy]benzamide?
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[2-(methylamino)ethoxy]benzamide has a molecular weight of 383.49 g/mol, XLogP of 1.43, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[2-(methylamino)ethoxy]benzamide is sourced from PubChem (CID 76900983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).