2-cyclohexyl-N-[2-[[C-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]ethyl]acetamide

C23H36N4O3 — CID 111269623

IUPAC2-cyclohexyl-N-[2-[[C-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]ethyl]acetamide
SMILESC/N=C(\NCCNC(=O)CC1CCCCC1)N1CCc2cc(OC)c(OC)cc2C1
InChIInChI=1S/C23H36N4O3/c1-24-23(26-11-10-25-22(28)13-17-7-5-4-6-8-17)27-12-9-18-14-20(29-2)21(30-3)15-19(18)16-27/h14-15,17H,4-13,16H2,1-3H3,(H,24,26)(H,25,28)
InChIKeyHHAQSDPFLVARTO-UHFFFAOYSA-N
MW416.57 g/mol
LogP2.72
Rot. Bonds7

About 2-cyclohexyl-N-[2-[[C-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]ethyl]acetamide

2-cyclohexyl-N-[2-[[C-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]ethyl]acetamide (PubChem CID 111269623) has the molecular formula C23H36N4O3 and a molecular weight of 416.57 g/mol. Its IUPAC name is 2-cyclohexyl-N-[2-[[C-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]ethyl]acetamide.

Molecular Properties

Compound Name2-cyclohexyl-N-[2-[[C-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]ethyl]acetamide
PubChem CID111269623
Molecular FormulaC23H36N4O3
Molecular Weight416.57 g/mol
Exact Mass416.28
IUPAC Name2-cyclohexyl-N-[2-[[C-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]ethyl]acetamide
SMILESC/N=C(\NCCNC(=O)CC1CCCCC1)N1CCc2cc(OC)c(OC)cc2C1
InChIInChI=1S/C23H36N4O3/c1-24-23(26-11-10-25-22(28)13-17-7-5-4-6-8-17)27-12-9-18-14-20(29-2)21(30-3)15-19(18)16-27/h14-15,17H,4-13,16H2,1-3H3,(H,24,26)(H,25,28)
InChIKeyHHAQSDPFLVARTO-UHFFFAOYSA-N
XLogP2.72
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-cyclopentyl-N-[2-[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]ethyl]acetamide;hydroiodide
CID 111269618
3-[[C-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]-N-propylpropanamide
CID 111268781
methyl 3-[[C-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]propanoate
CID 111269083
N-[3-(cyclopropylmethoxy)propyl]-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111268965
6,7-dimethoxy-N-[2-(2-methoxyethoxy)ethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111268823
N-ethyl-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269073
tert-butyl N-[3-[[C-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]propyl]carbamate;hydroiodide
CID 111269512
6,7-dimethoxy-N'-methyl-N-[2-[methyl(propan-2-yl)amino]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269635
6,7-dimethoxy-N'-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269687
N-(4-ethoxybutyl)-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111269048
6,7-dimethoxy-N'-methyl-N-[3-(3-methylpiperidin-1-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269551
6,7-dimethoxy-N'-methyl-N-prop-2-ynyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269165

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-N-[2-[[C-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]ethyl]acetamide?
The IUPAC name of 2-cyclohexyl-N-[2-[[C-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]ethyl]acetamide (CID 111269623) is 2-cyclohexyl-N-[2-[[C-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]ethyl]acetamide.
What is the SMILES notation for 2-cyclohexyl-N-[2-[[C-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]ethyl]acetamide?
The canonical SMILES for 2-cyclohexyl-N-[2-[[C-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]ethyl]acetamide is C/N=C(\NCCNC(=O)CC1CCCCC1)N1CCc2cc(OC)c(OC)cc2C1.
What is the InChIKey of 2-cyclohexyl-N-[2-[[C-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]ethyl]acetamide?
The InChIKey is HHAQSDPFLVARTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O3/c1-24-23(26-11-10-25-22(28)13-17-7-5-4-6-8-17)27-12-9-18-14-20(29-2)21(30-3)15-19(18)16-27/h14-15,17H,4-13,16H2,1-3H3,(H,24,26)(H,25,28).
What are the key properties of 2-cyclohexyl-N-[2-[[C-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]ethyl]acetamide?
2-cyclohexyl-N-[2-[[C-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]ethyl]acetamide has a molecular weight of 416.57 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-N-[2-[[C-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]ethyl]acetamide is sourced from PubChem (CID 111269623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).