2-[[3,4-dihydro-1H-isoquinolin-2-yl(ethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide

C22H28N4O2 — CID 110946582

IUPAC2-[[3,4-dihydro-1H-isoquinolin-2-yl(ethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCCN/C(=N\CC(=O)NCc1ccc(OC)cc1)N1CCc2ccccc2C1
InChIInChI=1S/C22H28N4O2/c1-3-23-22(26-13-12-18-6-4-5-7-19(18)16-26)25-15-21(27)24-14-17-8-10-20(28-2)11-9-17/h4-11H,3,12-16H2,1-2H3,(H,23,25)(H,24,27)
InChIKeyMHVICMWEDGHNMB-UHFFFAOYSA-N
MW380.49 g/mol
LogP2.34
Rot. Bonds6

About 2-[[3,4-dihydro-1H-isoquinolin-2-yl(ethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide

2-[[3,4-dihydro-1H-isoquinolin-2-yl(ethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide (PubChem CID 110946582) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is 2-[[3,4-dihydro-1H-isoquinolin-2-yl(ethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[[3,4-dihydro-1H-isoquinolin-2-yl(ethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide
PubChem CID110946582
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC Name2-[[3,4-dihydro-1H-isoquinolin-2-yl(ethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCCN/C(=N\CC(=O)NCc1ccc(OC)cc1)N1CCc2ccccc2C1
InChIInChI=1S/C22H28N4O2/c1-3-23-22(26-13-12-18-6-4-5-7-19(18)16-26)25-15-21(27)24-14-17-8-10-20(28-2)11-9-17/h4-11H,3,12-16H2,1-2H3,(H,23,25)(H,24,27)
InChIKeyMHVICMWEDGHNMB-UHFFFAOYSA-N
XLogP2.34
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[[3,4-dihydro-1H-isoquinolin-2-yl(ethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide with MolForge

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Related Compounds

ethyl 4-[N-ethyl-N'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164794
2-[[(4-benzylpiperazin-1-yl)-(ethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 110959630
N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethyl-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide
CID 111732151
2-[[ethylamino-[4-(3-methoxyphenyl)piperazin-1-yl]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 111290890
N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111268696
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111171242
N-ethyl-N'-(2-oxo-2-piperidin-1-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110946602
2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 109377813
N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethyl-4-(3-methoxyphenyl)piperazine-1-carboximidamide
CID 111290087
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111271384
N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110947054
N-[5-[[[3,4-dihydro-1H-isoquinolin-2-yl(ethylamino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide
CID 110947140

Frequently Asked Questions

What is the IUPAC name of 2-[[3,4-dihydro-1H-isoquinolin-2-yl(ethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[[3,4-dihydro-1H-isoquinolin-2-yl(ethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide (CID 110946582) is 2-[[3,4-dihydro-1H-isoquinolin-2-yl(ethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[[3,4-dihydro-1H-isoquinolin-2-yl(ethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[[3,4-dihydro-1H-isoquinolin-2-yl(ethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide is CCN/C(=N\CC(=O)NCc1ccc(OC)cc1)N1CCc2ccccc2C1.
What is the InChIKey of 2-[[3,4-dihydro-1H-isoquinolin-2-yl(ethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide?
The InChIKey is MHVICMWEDGHNMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2/c1-3-23-22(26-13-12-18-6-4-5-7-19(18)16-26)25-15-21(27)24-14-17-8-10-20(28-2)11-9-17/h4-11H,3,12-16H2,1-2H3,(H,23,25)(H,24,27).
What are the key properties of 2-[[3,4-dihydro-1H-isoquinolin-2-yl(ethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide?
2-[[3,4-dihydro-1H-isoquinolin-2-yl(ethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide has a molecular weight of 380.49 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,4-dihydro-1H-isoquinolin-2-yl(ethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 110946582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).