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

C24H31N5O2 — CID 111875409

IUPAC4-[[[[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
SMILESCCN/C(=N\Cc1ccc(C(=O)N(C)C)cc1)NCC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C24H31N5O2/c1-4-25-24(26-15-18-9-11-20(12-10-18)23(31)28(2)3)27-16-22(30)29-14-13-19-7-5-6-8-21(19)17-29/h5-12H,4,13-17H2,1-3H3,(H2,25,26,27)
InChIKeyUEUZYVRNVOEXPJ-UHFFFAOYSA-N
MW421.55 g/mol
LogP2.03
Rot. Bonds6

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

4-[[[[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide (PubChem CID 111875409) has the molecular formula C24H31N5O2 and a molecular weight of 421.55 g/mol. Its IUPAC name is 4-[[[[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[[[[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
PubChem CID111875409
Molecular FormulaC24H31N5O2
Molecular Weight421.55 g/mol
Exact Mass421.25
IUPAC Name4-[[[[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
SMILESCCN/C(=N\Cc1ccc(C(=O)N(C)C)cc1)NCC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C24H31N5O2/c1-4-25-24(26-15-18-9-11-20(12-10-18)23(31)28(2)3)27-16-22(30)29-14-13-19-7-5-6-8-21(19)17-29/h5-12H,4,13-17H2,1-3H3,(H2,25,26,27)
InChIKeyUEUZYVRNVOEXPJ-UHFFFAOYSA-N
XLogP2.03
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 52.03
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

1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethyl-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111243554
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine
CID 111264625
2-[(2-chlorophenyl)methyl]-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethylguanidine;hydroiodide
CID 111175540
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine
CID 111215625
4-[[[[2-(2,3-dihydroindol-1-yl)propylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111873810
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-diethylguanidine;hydroiodide
CID 110930588
4-[[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 110947594
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111374132
4-[[[ethylamino-[[2-(ethylamino)-2-oxoethyl]amino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111873406
2-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111929048
4-[[[N'-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111875387
4-[[[(2,3-dihydro-1-benzofuran-2-ylmethylamino)-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111873801

Frequently Asked Questions

What is the IUPAC name of 4-[[[[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[[[[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide (CID 111875409) is 4-[[[[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[[[[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[[[[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide is CCN/C(=N\Cc1ccc(C(=O)N(C)C)cc1)NCC(=O)N1CCc2ccccc2C1.
What is the InChIKey of 4-[[[[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide?
The InChIKey is UEUZYVRNVOEXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O2/c1-4-25-24(26-15-18-9-11-20(12-10-18)23(31)28(2)3)27-16-22(30)29-14-13-19-7-5-6-8-21(19)17-29/h5-12H,4,13-17H2,1-3H3,(H2,25,26,27).
What are the key properties of 4-[[[[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide?
4-[[[[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide has a molecular weight of 421.55 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 111875409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).