N-[5-[[[3,4-dihydro-1H-isoquinolin-2-yl(ethylamino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide

C22H28N4O2 — CID 110947140

IUPACN-[5-[[[3,4-dihydro-1H-isoquinolin-2-yl(ethylamino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide
SMILESCCN/C(=N\Cc1ccc(OC)c(NC(C)=O)c1)N1CCc2ccccc2C1
InChIInChI=1S/C22H28N4O2/c1-4-23-22(26-12-11-18-7-5-6-8-19(18)15-26)24-14-17-9-10-21(28-3)20(13-17)25-16(2)27/h5-10,13H,4,11-12,14-15H2,1-3H3,(H,23,24)(H,25,27)
InChIKeyVRGJMFOJPZVIPU-UHFFFAOYSA-N
MW380.49 g/mol
LogP3.18
Rot. Bonds5

About N-[5-[[[3,4-dihydro-1H-isoquinolin-2-yl(ethylamino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide

N-[5-[[[3,4-dihydro-1H-isoquinolin-2-yl(ethylamino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide (PubChem CID 110947140) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is N-[5-[[[3,4-dihydro-1H-isoquinolin-2-yl(ethylamino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide.

Molecular Properties

Compound NameN-[5-[[[3,4-dihydro-1H-isoquinolin-2-yl(ethylamino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide
PubChem CID110947140
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC NameN-[5-[[[3,4-dihydro-1H-isoquinolin-2-yl(ethylamino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide
SMILESCCN/C(=N\Cc1ccc(OC)c(NC(C)=O)c1)N1CCc2ccccc2C1
InChIInChI=1S/C22H28N4O2/c1-4-23-22(26-12-11-18-7-5-6-8-19(18)15-26)24-14-17-9-10-21(28-3)20(13-17)25-16(2)27/h5-10,13H,4,11-12,14-15H2,1-3H3,(H,23,24)(H,25,27)
InChIKeyVRGJMFOJPZVIPU-UHFFFAOYSA-N
XLogP3.18
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.18
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'}

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Related Compounds

N-[5-[[[ethylamino(pyrrolidin-1-yl)methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
CID 110956087
N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110947054
N-[5-[[[(4-benzylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
CID 110960104
N-[5-[[[ethylamino-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methylidene]amino]methyl]-2-methoxyphenyl]acetamide
CID 111218411
N-ethyl-N'-[(2-methoxy-4-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110947611
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
N-ethyl-N'-[(4-hydroxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269203
N-ethyl-N'-[[4-(methylsulfonylmethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110947542
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine
CID 111828629
2-[[3,4-dihydro-1H-isoquinolin-2-yl(ethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 110946582
N-[4-[2-[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]ethyl]phenyl]acetamide
CID 111269573
N-ethyl-N'-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110947070

Frequently Asked Questions

What is the IUPAC name of N-[5-[[[3,4-dihydro-1H-isoquinolin-2-yl(ethylamino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide?
The IUPAC name of N-[5-[[[3,4-dihydro-1H-isoquinolin-2-yl(ethylamino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide (CID 110947140) is N-[5-[[[3,4-dihydro-1H-isoquinolin-2-yl(ethylamino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide.
What is the SMILES notation for N-[5-[[[3,4-dihydro-1H-isoquinolin-2-yl(ethylamino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide?
The canonical SMILES for N-[5-[[[3,4-dihydro-1H-isoquinolin-2-yl(ethylamino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide is CCN/C(=N\Cc1ccc(OC)c(NC(C)=O)c1)N1CCc2ccccc2C1.
What is the InChIKey of N-[5-[[[3,4-dihydro-1H-isoquinolin-2-yl(ethylamino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide?
The InChIKey is VRGJMFOJPZVIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2/c1-4-23-22(26-12-11-18-7-5-6-8-19(18)15-26)24-14-17-9-10-21(28-3)20(13-17)25-16(2)27/h5-10,13H,4,11-12,14-15H2,1-3H3,(H,23,24)(H,25,27).
What are the key properties of N-[5-[[[3,4-dihydro-1H-isoquinolin-2-yl(ethylamino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide?
N-[5-[[[3,4-dihydro-1H-isoquinolin-2-yl(ethylamino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide has a molecular weight of 380.49 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[[3,4-dihydro-1H-isoquinolin-2-yl(ethylamino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide is sourced from PubChem (CID 110947140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).