4-acetamido-5-chloro-N-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)-2-propoxybenzamide

C22H26ClN3O3 — CID 56986944

IUPAC4-acetamido-5-chloro-N-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)-2-propoxybenzamide
SMILESCCCOc1cc(NC(C)=O)c(Cl)cc1C(=O)NC1c2ccccc2CCN1C
InChIInChI=1S/C22H26ClN3O3/c1-4-11-29-20-13-19(24-14(2)27)18(23)12-17(20)22(28)25-21-16-8-6-5-7-15(16)9-10-26(21)3/h5-8,12-13,21H,4,9-11H2,1-3H3,(H,24,27)(H,25,28)
InChIKeyYZGJISLYFPOOJS-UHFFFAOYSA-N
MW415.92 g/mol
LogP4.00
Rot. Bonds6

About 4-acetamido-5-chloro-N-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)-2-propoxybenzamide

4-acetamido-5-chloro-N-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)-2-propoxybenzamide (PubChem CID 56986944) has the molecular formula C22H26ClN3O3 and a molecular weight of 415.92 g/mol. Its IUPAC name is 4-acetamido-5-chloro-N-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)-2-propoxybenzamide.

Molecular Properties

Compound Name4-acetamido-5-chloro-N-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)-2-propoxybenzamide
PubChem CID56986944
Molecular FormulaC22H26ClN3O3
Molecular Weight415.92 g/mol
Exact Mass415.17
IUPAC Name4-acetamido-5-chloro-N-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)-2-propoxybenzamide
SMILESCCCOc1cc(NC(C)=O)c(Cl)cc1C(=O)NC1c2ccccc2CCN1C
InChIInChI=1S/C22H26ClN3O3/c1-4-11-29-20-13-19(24-14(2)27)18(23)12-17(20)22(28)25-21-16-8-6-5-7-15(16)9-10-26(21)3/h5-8,12-13,21H,4,9-11H2,1-3H3,(H,24,27)(H,25,28)
InChIKeyYZGJISLYFPOOJS-UHFFFAOYSA-N
XLogP4.00
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.92
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,4-dichloro-5-propoxyphenyl)acetamide
CID 165356736
4-acetamido-N-(1-benzyl-4-methyl-1,4-diazepan-6-yl)-5-chloro-2-ethoxybenzamide
CID 10004356
4-acetamido-2-but-3-ynoxy-5-chloro-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)benzamide
CID 19048306
N-(5-chloro-2-pyridinyl)-2-[(1S)-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
CID 943818
4-amino-5-chloro-N-(1,4-dimethyl-1,4-diazepan-6-yl)-2-propoxybenzamide
CID 10405900
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-(2-chloro-4-methylphenyl)acetamide
CID 134049097
4-acetamido-5-chloro-N-[(3S,4R)-3-hydroxy-1-(pyridin-2-ylmethyl)piperidin-4-yl]-2-methoxybenzamide
CID 67914575
N-[(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]acetamide
CID 21030190
4-acetamido-5-chloro-N-(2-ethylphenyl)-2-methoxybenzamide
CID 17257106
4-acetamido-5-chloro-N-[(3R,4S)-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide
CID 15096838
2-methoxyethyl 4-[4-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]piperidin-1-yl]butanoate
CID 139814241
N-(2-bromophenyl)-2-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)acetamide
CID 4732430

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-5-chloro-N-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)-2-propoxybenzamide?
The IUPAC name of 4-acetamido-5-chloro-N-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)-2-propoxybenzamide (CID 56986944) is 4-acetamido-5-chloro-N-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)-2-propoxybenzamide.
What is the SMILES notation for 4-acetamido-5-chloro-N-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)-2-propoxybenzamide?
The canonical SMILES for 4-acetamido-5-chloro-N-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)-2-propoxybenzamide is CCCOc1cc(NC(C)=O)c(Cl)cc1C(=O)NC1c2ccccc2CCN1C.
What is the InChIKey of 4-acetamido-5-chloro-N-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)-2-propoxybenzamide?
The InChIKey is YZGJISLYFPOOJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O3/c1-4-11-29-20-13-19(24-14(2)27)18(23)12-17(20)22(28)25-21-16-8-6-5-7-15(16)9-10-26(21)3/h5-8,12-13,21H,4,9-11H2,1-3H3,(H,24,27)(H,25,28).
What are the key properties of 4-acetamido-5-chloro-N-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)-2-propoxybenzamide?
4-acetamido-5-chloro-N-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)-2-propoxybenzamide has a molecular weight of 415.92 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-5-chloro-N-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)-2-propoxybenzamide is sourced from PubChem (CID 56986944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).