N-[[4-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methyl]acetamide

C19H21ClN2O — CID 166719135

IUPACN-[[4-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methyl]acetamide
SMILESCC(=O)NCc1ccc(CN2CCc3cc(Cl)ccc3C2)cc1
InChIInChI=1S/C19H21ClN2O/c1-14(23)21-11-15-2-4-16(5-3-15)12-22-9-8-17-10-19(20)7-6-18(17)13-22/h2-7,10H,8-9,11-13H2,1H3,(H,21,23)
InChIKeyYAZSPGLCIGYXET-UHFFFAOYSA-N
MW328.84 g/mol
LogP3.53
Rot. Bonds4

About N-[[4-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methyl]acetamide

N-[[4-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methyl]acetamide (PubChem CID 166719135) has the molecular formula C19H21ClN2O and a molecular weight of 328.84 g/mol. Its IUPAC name is N-[[4-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methyl]acetamide.

Molecular Properties

Compound NameN-[[4-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methyl]acetamide
PubChem CID166719135
Molecular FormulaC19H21ClN2O
Molecular Weight328.84 g/mol
Exact Mass328.13
IUPAC NameN-[[4-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methyl]acetamide
SMILESCC(=O)NCc1ccc(CN2CCc3cc(Cl)ccc3C2)cc1
InChIInChI=1S/C19H21ClN2O/c1-14(23)21-11-15-2-4-16(5-3-15)12-22-9-8-17-10-19(20)7-6-18(17)13-22/h2-7,10H,8-9,11-13H2,1H3,(H,21,23)
InChIKeyYAZSPGLCIGYXET-UHFFFAOYSA-N
XLogP3.53
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.84
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-chloro-2-ethyl-3,4-dihydro-1H-isoquinoline
CID 58157144
N-[[4-[(6-ethoxy-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methyl]acetamide
CID 166719057
N-[[4-[(6-pentyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methyl]prop-1-en-2-amine
CID 166719026
6-chloro-N-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43918239
5-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2H-triazole-4-carboxylic acid
CID 155250220
N-[[4-[[6-(cyclopropylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]cyclopropanecarboxamide
CID 145043044
N-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]acetamide
CID 18108201
6-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 66716721
2-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethanamine
CID 82279824
6-chloro-2-[[4-[(prop-1-en-2-ylamino)methyl]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-ol
CID 145043043
2-benzyl-6-ethyl-3,4-dihydro-1H-isoquinoline
CID 15519082
N-[2-[2-(3-chlorophenyl)ethyl]-3,4-dihydro-1H-isoquinolin-6-yl]acetamide;hydrochloride
CID 155978271

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methyl]acetamide?
The IUPAC name of N-[[4-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methyl]acetamide (CID 166719135) is N-[[4-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methyl]acetamide.
What is the SMILES notation for N-[[4-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methyl]acetamide?
The canonical SMILES for N-[[4-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methyl]acetamide is CC(=O)NCc1ccc(CN2CCc3cc(Cl)ccc3C2)cc1.
What is the InChIKey of N-[[4-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methyl]acetamide?
The InChIKey is YAZSPGLCIGYXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O/c1-14(23)21-11-15-2-4-16(5-3-15)12-22-9-8-17-10-19(20)7-6-18(17)13-22/h2-7,10H,8-9,11-13H2,1H3,(H,21,23).
What are the key properties of N-[[4-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methyl]acetamide?
N-[[4-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methyl]acetamide has a molecular weight of 328.84 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methyl]acetamide is sourced from PubChem (CID 166719135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).