1-[5-(diethylamino)pentan-2-yl]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methylguanidine

C22H39N5 — CID 110998001

About 1-[5-(diethylamino)pentan-2-yl]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methylguanidine

1-[5-(diethylamino)pentan-2-yl]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methylguanidine (PubChem CID 110998001) has the molecular formula C22H39N5 and a molecular weight of 373.59 g/mol. Its IUPAC name is 1-[5-(diethylamino)pentan-2-yl]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methylguanidine.

Molecular Properties

• Compound Name: 1-[5-(diethylamino)pentan-2-yl]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methylguanidine
• PubChem CID: 110998001
• Molecular Formula: C22H39N5
• Molecular Weight: 373.59 g/mol
• Exact Mass: 373.32
• IUPAC Name: 1-[5-(diethylamino)pentan-2-yl]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methylguanidine
• SMILES: CCN(CC)CCCC(C)N/C(=N\C)NCCN1CCc2ccccc2C1
• InChI: InChI=1S/C22H39N5/c1-5-26(6-2)15-9-10-19(3)25-22(23-4)24-14-17-27-16-13-20-11-7-8-12-21(20)18-27/h7-8,11-12,19H,5-6,9-10,13-18H2,1-4H3,(H2,23,24,25)
• InChIKey: SOMAFJPEABERHY-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 42.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	373.59
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methylguanidine?

The IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methylguanidine (CID 110998001) is 1-[5-(diethylamino)pentan-2-yl]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methylguanidine.

What is the SMILES notation for 1-[5-(diethylamino)pentan-2-yl]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methylguanidine?

The canonical SMILES for 1-[5-(diethylamino)pentan-2-yl]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methylguanidine is CCN(CC)CCCC(C)N/C(=N\C)NCCN1CCc2ccccc2C1.

What is the InChIKey of 1-[5-(diethylamino)pentan-2-yl]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methylguanidine?

The InChIKey is SOMAFJPEABERHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N5/c1-5-26(6-2)15-9-10-19(3)25-22(23-4)24-14-17-27-16-13-20-11-7-8-12-21(20)18-27/h7-8,11-12,19H,5-6,9-10,13-18H2,1-4H3,(H2,23,24,25).

What are the key properties of 1-[5-(diethylamino)pentan-2-yl]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methylguanidine?

1-[5-(diethylamino)pentan-2-yl]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methylguanidine has a molecular weight of 373.59 g/mol, XLogP of 2.72, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(diethylamino)pentan-2-yl]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methylguanidine is sourced from PubChem (CID 110998001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).