2-(butylamino)-N-[4-(4-chlorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]acetamide

C22H28ClN3O — CID 24832154

IUPAC2-(butylamino)-N-[4-(4-chlorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]acetamide
SMILESCCCCNCC(=O)Nc1cccc2c1CN(C)CC2c1ccc(Cl)cc1
InChIInChI=1S/C22H28ClN3O/c1-3-4-12-24-13-22(27)25-21-7-5-6-18-19(14-26(2)15-20(18)21)16-8-10-17(23)11-9-16/h5-11,19,24H,3-4,12-15H2,1-2H3,(H,25,27)
InChIKeyNDPVRYFIAPAUCT-UHFFFAOYSA-N
MW385.94 g/mol
LogP4.25
Rot. Bonds7

About 2-(butylamino)-N-[4-(4-chlorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]acetamide

2-(butylamino)-N-[4-(4-chlorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]acetamide (PubChem CID 24832154) has the molecular formula C22H28ClN3O and a molecular weight of 385.94 g/mol. Its IUPAC name is 2-(butylamino)-N-[4-(4-chlorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]acetamide.

Molecular Properties

Compound Name2-(butylamino)-N-[4-(4-chlorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]acetamide
PubChem CID24832154
Molecular FormulaC22H28ClN3O
Molecular Weight385.94 g/mol
Exact Mass385.19
IUPAC Name2-(butylamino)-N-[4-(4-chlorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]acetamide
SMILESCCCCNCC(=O)Nc1cccc2c1CN(C)CC2c1ccc(Cl)cc1
InChIInChI=1S/C22H28ClN3O/c1-3-4-12-24-13-22(27)25-21-7-5-6-18-19(14-26(2)15-20(18)21)16-8-10-17(23)11-9-16/h5-11,19,24H,3-4,12-15H2,1-2H3,(H,25,27)
InChIKeyNDPVRYFIAPAUCT-UHFFFAOYSA-N
XLogP4.25
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.94
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 24107
CID 24107
CID 2874849
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CID 146094
CID 146094
CID 4647384
CID 4647384
CID 6466542
CID 6466542
CID 6468687
CID 6468687
CID 6470463
CID 6470463
CID 9820048
CID 9820048
CID 9843031
CID 9843031
CID 9843032
CID 9843032
CID 11156852
CID 11156852
CID 11226756
CID 11226756

Frequently Asked Questions

What is the IUPAC name of 2-(butylamino)-N-[4-(4-chlorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]acetamide?
The IUPAC name of 2-(butylamino)-N-[4-(4-chlorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]acetamide (CID 24832154) is 2-(butylamino)-N-[4-(4-chlorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]acetamide.
What is the SMILES notation for 2-(butylamino)-N-[4-(4-chlorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]acetamide?
The canonical SMILES for 2-(butylamino)-N-[4-(4-chlorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]acetamide is CCCCNCC(=O)Nc1cccc2c1CN(C)CC2c1ccc(Cl)cc1.
What is the InChIKey of 2-(butylamino)-N-[4-(4-chlorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]acetamide?
The InChIKey is NDPVRYFIAPAUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O/c1-3-4-12-24-13-22(27)25-21-7-5-6-18-19(14-26(2)15-20(18)21)16-8-10-17(23)11-9-16/h5-11,19,24H,3-4,12-15H2,1-2H3,(H,25,27).
What are the key properties of 2-(butylamino)-N-[4-(4-chlorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]acetamide?
2-(butylamino)-N-[4-(4-chlorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]acetamide has a molecular weight of 385.94 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylamino)-N-[4-(4-chlorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]acetamide is sourced from PubChem (CID 24832154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).