N-[(2-chlorophenyl)methyl]acetamide;ethane;N-methylisoquinolin-3-amine;2-methylpropyl formate

C26H36ClN3O3 — CID 143763595

IUPACN-[(2-chlorophenyl)methyl]acetamide;ethane;N-methylisoquinolin-3-amine;2-methylpropyl formate
SMILESCC.CC(=O)NCc1ccccc1Cl.CC(C)COC=O.CNc1cc2ccccc2cn1
InChIInChI=1S/C10H10N2.C9H10ClNO.C5H10O2.C2H6/c1-11-10-6-8-4-2-3-5-9(8)7-12-10;1-7(12)11-6-8-4-2-3-5-9(8)10;1-5(2)3-7-4-6;1-2/h2-7H,1H3,(H,11,12);2-5H,6H2,1H3,(H,11,12);4-5H,3H2,1-2H3;1-2H3
InChIKeyCYYCUSCVGHUURJ-UHFFFAOYSA-N
MW474.05 g/mol
LogP6.09
Rot. Bonds6

About N-[(2-chlorophenyl)methyl]acetamide;ethane;N-methylisoquinolin-3-amine;2-methylpropyl formate

N-[(2-chlorophenyl)methyl]acetamide;ethane;N-methylisoquinolin-3-amine;2-methylpropyl formate (PubChem CID 143763595) has the molecular formula C26H36ClN3O3 and a molecular weight of 474.05 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]acetamide;ethane;N-methylisoquinolin-3-amine;2-methylpropyl formate.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]acetamide;ethane;N-methylisoquinolin-3-amine;2-methylpropyl formate
PubChem CID143763595
Molecular FormulaC26H36ClN3O3
Molecular Weight474.05 g/mol
Exact Mass473.24
IUPAC NameN-[(2-chlorophenyl)methyl]acetamide;ethane;N-methylisoquinolin-3-amine;2-methylpropyl formate
SMILESCC.CC(=O)NCc1ccccc1Cl.CC(C)COC=O.CNc1cc2ccccc2cn1
InChIInChI=1S/C10H10N2.C9H10ClNO.C5H10O2.C2H6/c1-11-10-6-8-4-2-3-5-9(8)7-12-10;1-7(12)11-6-8-4-2-3-5-9(8)10;1-5(2)3-7-4-6;1-2/h2-7H,1H3,(H,11,12);2-5H,6H2,1H3,(H,11,12);4-5H,3H2,1-2H3;1-2H3
InChIKeyCYYCUSCVGHUURJ-UHFFFAOYSA-N
XLogP6.09
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.05
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-[(2-chlorophenyl)methylamino]acetyl]amino]-N-isoquinolin-3-ylpropanamide
CID 174615679
2-[(2-chlorophenyl)methylcarbamoyl-methylamino]butyl N-isoquinolin-3-ylcarbamate
CID 76654859
[(1S)-3-[(2-chlorophenyl)methylcarbamoyl-methylamino]-1-hydroxypropyl] N-isoquinolin-3-ylcarbamate
CID 140542348
N-[(2-chlorophenyl)methyl]-3-methoxy-4-(2-methylpropoxy)benzamide
CID 9437289
(4S)-4-[(2-chlorophenyl)methylcarbamoyl-methylamino]-5-(isoquinolin-3-ylcarbamoyloxy)-6-phenylhexanoic acid
CID 66622950
N-[[1-[(2-chlorophenyl)methyl]imidazol-2-yl]methyl]acetamide;ethane
CID 144709386
1-[(2-chlorophenyl)methyl]-3-propan-2-ylurea
CID 23548600
(2S)-2-(3-chlorophenoxy)-N-[(2-chlorophenyl)methyl]propanamide
CID 894862
[(2S)-2-[(2-chlorophenyl)methylcarbamoyl-methylamino]-4-hydroxybutyl] 2-isoquinolin-3-ylacetate
CID 157275661
[(2S)-2-[[2-[(2,3-dichlorophenyl)methylamino]acetyl]amino]-6-hydroxy-6-methylheptyl] N-isoquinolin-3-ylcarbamate
CID 91514236
2-(4-acetylphenoxy)-N-[(2-chlorophenyl)methyl]propanamide
CID 17399319
N-[(2-chlorophenyl)methyl]-2-(3-methylphenoxy)propanamide
CID 6915501

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]acetamide;ethane;N-methylisoquinolin-3-amine;2-methylpropyl formate?
The IUPAC name of N-[(2-chlorophenyl)methyl]acetamide;ethane;N-methylisoquinolin-3-amine;2-methylpropyl formate (CID 143763595) is N-[(2-chlorophenyl)methyl]acetamide;ethane;N-methylisoquinolin-3-amine;2-methylpropyl formate.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]acetamide;ethane;N-methylisoquinolin-3-amine;2-methylpropyl formate?
The canonical SMILES for N-[(2-chlorophenyl)methyl]acetamide;ethane;N-methylisoquinolin-3-amine;2-methylpropyl formate is CC.CC(=O)NCc1ccccc1Cl.CC(C)COC=O.CNc1cc2ccccc2cn1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]acetamide;ethane;N-methylisoquinolin-3-amine;2-methylpropyl formate?
The InChIKey is CYYCUSCVGHUURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2.C9H10ClNO.C5H10O2.C2H6/c1-11-10-6-8-4-2-3-5-9(8)7-12-10;1-7(12)11-6-8-4-2-3-5-9(8)10;1-5(2)3-7-4-6;1-2/h2-7H,1H3,(H,11,12);2-5H,6H2,1H3,(H,11,12);4-5H,3H2,1-2H3;1-2H3.
What are the key properties of N-[(2-chlorophenyl)methyl]acetamide;ethane;N-methylisoquinolin-3-amine;2-methylpropyl formate?
N-[(2-chlorophenyl)methyl]acetamide;ethane;N-methylisoquinolin-3-amine;2-methylpropyl formate has a molecular weight of 474.05 g/mol, XLogP of 6.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]acetamide;ethane;N-methylisoquinolin-3-amine;2-methylpropyl formate is sourced from PubChem (CID 143763595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).