2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine

C23H31N5O — CID 111828401

IUPAC2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine
SMILESCCN/C(=N\CCCC(=O)N1CCc2ccccc2C1)NCCc1ccccn1
InChIInChI=1S/C23H31N5O/c1-2-24-23(27-16-12-21-10-5-6-14-25-21)26-15-7-11-22(29)28-17-13-19-8-3-4-9-20(19)18-28/h3-6,8-10,14H,2,7,11-13,15-18H2,1H3,(H2,24,26,27)
InChIKeyWUIPJJMGRCRCLX-UHFFFAOYSA-N
MW393.54 g/mol
LogP2.54
Rot. Bonds8

About 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine

2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine (PubChem CID 111828401) has the molecular formula C23H31N5O and a molecular weight of 393.54 g/mol. Its IUPAC name is 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine.

Molecular Properties

Compound Name2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine
PubChem CID111828401
Molecular FormulaC23H31N5O
Molecular Weight393.54 g/mol
Exact Mass393.25
IUPAC Name2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine
SMILESCCN/C(=N\CCCC(=O)N1CCc2ccccc2C1)NCCc1ccccn1
InChIInChI=1S/C23H31N5O/c1-2-24-23(27-16-12-21-10-5-6-14-25-21)26-15-7-11-22(29)28-17-13-19-8-3-4-9-20(19)18-28/h3-6,8-10,14H,2,7,11-13,15-18H2,1H3,(H2,24,26,27)
InChIKeyWUIPJJMGRCRCLX-UHFFFAOYSA-N
XLogP2.54
TPSA69.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.54
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
CID 111825929
2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-ethyl-3-prop-2-ynylguanidine
CID 136921116
2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111827994
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111193380
2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-ethyl-3-[2-(1H-indol-3-yl)ethyl]guanidine
CID 111826703
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-ethylguanidine
CID 111831617
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111191666
1-ethyl-2,3-bis(2-pyridin-2-ylethyl)guanidine
CID 111191182
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-ethyl-3-pentylguanidine;hydroiodide
CID 111558838
1-ethyl-2-(5-piperidin-1-ylpentyl)-3-(2-pyridin-2-ylethyl)guanidine
CID 111781964
N'-methyl-N-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110946820
methyl 6-[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]hexanoate
CID 111194562

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine?
The IUPAC name of 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine (CID 111828401) is 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine.
What is the SMILES notation for 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine?
The canonical SMILES for 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine is CCN/C(=N\CCCC(=O)N1CCc2ccccc2C1)NCCc1ccccn1.
What is the InChIKey of 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine?
The InChIKey is WUIPJJMGRCRCLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O/c1-2-24-23(27-16-12-21-10-5-6-14-25-21)26-15-7-11-22(29)28-17-13-19-8-3-4-9-20(19)18-28/h3-6,8-10,14H,2,7,11-13,15-18H2,1H3,(H2,24,26,27).
What are the key properties of 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine?
2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine has a molecular weight of 393.54 g/mol, XLogP of 2.54, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine is sourced from PubChem (CID 111828401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).