N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethyl-4-(3-methoxyphenyl)piperazine-1-carboximidamide

C25H33N5O2 — CID 111290087

IUPACN'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethyl-4-(3-methoxyphenyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CC(=O)N1CCc2ccccc2C1)N1CCN(c2cccc(OC)c2)CC1
InChIInChI=1S/C25H33N5O2/c1-3-26-25(27-18-24(31)30-12-11-20-7-4-5-8-21(20)19-30)29-15-13-28(14-16-29)22-9-6-10-23(17-22)32-2/h4-10,17H,3,11-16,18-19H2,1-2H3,(H,26,27)
InChIKeyMUUPTUNGFLQOMM-UHFFFAOYSA-N
MW435.57 g/mol
LogP2.37
Rot. Bonds5

About N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethyl-4-(3-methoxyphenyl)piperazine-1-carboximidamide

N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethyl-4-(3-methoxyphenyl)piperazine-1-carboximidamide (PubChem CID 111290087) has the molecular formula C25H33N5O2 and a molecular weight of 435.57 g/mol. Its IUPAC name is N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethyl-4-(3-methoxyphenyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethyl-4-(3-methoxyphenyl)piperazine-1-carboximidamide
PubChem CID111290087
Molecular FormulaC25H33N5O2
Molecular Weight435.57 g/mol
Exact Mass435.26
IUPAC NameN'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethyl-4-(3-methoxyphenyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CC(=O)N1CCc2ccccc2C1)N1CCN(c2cccc(OC)c2)CC1
InChIInChI=1S/C25H33N5O2/c1-3-26-25(27-18-24(31)30-12-11-20-7-4-5-8-21(20)19-30)29-15-13-28(14-16-29)22-9-6-10-23(17-22)32-2/h4-10,17H,3,11-16,18-19H2,1-2H3,(H,26,27)
InChIKeyMUUPTUNGFLQOMM-UHFFFAOYSA-N
XLogP2.37
TPSA60.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'-[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-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111680009
N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethyl-4-phenoxypiperidine-1-carboximidamide
CID 109426560
methyl 1-[N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111252143
N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethyl-4-methylpiperidine-1-carboximidamide
CID 111209985
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-ethyl-N'-(2-oxo-2-piperidin-1-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110946602
N-ethyl-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111290436
N-[2-[[ethylamino-[4-(3-methoxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide
CID 111290836
2-[[3,4-dihydro-1H-isoquinolin-2-yl(ethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 110946582
methyl 3-[[ethylamino-[4-(3-methoxyphenyl)piperazin-1-yl]methylidene]amino]-2-methylpropanoate;hydroiodide
CID 111290666

Frequently Asked Questions

What is the IUPAC name of N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethyl-4-(3-methoxyphenyl)piperazine-1-carboximidamide?
The IUPAC name of N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethyl-4-(3-methoxyphenyl)piperazine-1-carboximidamide (CID 111290087) is N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethyl-4-(3-methoxyphenyl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethyl-4-(3-methoxyphenyl)piperazine-1-carboximidamide?
The canonical SMILES for N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethyl-4-(3-methoxyphenyl)piperazine-1-carboximidamide is CCN/C(=N\CC(=O)N1CCc2ccccc2C1)N1CCN(c2cccc(OC)c2)CC1.
What is the InChIKey of N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethyl-4-(3-methoxyphenyl)piperazine-1-carboximidamide?
The InChIKey is MUUPTUNGFLQOMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O2/c1-3-26-25(27-18-24(31)30-12-11-20-7-4-5-8-21(20)19-30)29-15-13-28(14-16-29)22-9-6-10-23(17-22)32-2/h4-10,17H,3,11-16,18-19H2,1-2H3,(H,26,27).
What are the key properties of N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethyl-4-(3-methoxyphenyl)piperazine-1-carboximidamide?
N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethyl-4-(3-methoxyphenyl)piperazine-1-carboximidamide has a molecular weight of 435.57 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethyl-4-(3-methoxyphenyl)piperazine-1-carboximidamide is sourced from PubChem (CID 111290087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).