1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine

C20H34N4 — CID 110999973

IUPAC1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine
SMILESCCN(CC)CCCC(C)N/C(=N\C)NCC1Cc2ccccc21
InChIInChI=1S/C20H34N4/c1-5-24(6-2)13-9-10-16(3)23-20(21-4)22-15-18-14-17-11-7-8-12-19(17)18/h7-8,11-12,16,18H,5-6,9-10,13-15H2,1-4H3,(H2,21,22,23)
InChIKeyDYEQUKRCLQJPNL-UHFFFAOYSA-N
MW330.52 g/mol
LogP3.00
Rot. Bonds9

About 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine

1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine (PubChem CID 110999973) has the molecular formula C20H34N4 and a molecular weight of 330.52 g/mol. Its IUPAC name is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine.

Molecular Properties

Compound Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine
PubChem CID110999973
Molecular FormulaC20H34N4
Molecular Weight330.52 g/mol
Exact Mass330.28
IUPAC Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine
SMILESCCN(CC)CCCC(C)N/C(=N\C)NCC1Cc2ccccc21
InChIInChI=1S/C20H34N4/c1-5-24(6-2)13-9-10-16(3)23-20(21-4)22-15-18-14-17-11-7-8-12-19(17)18/h7-8,11-12,16,18H,5-6,9-10,13-15H2,1-4H3,(H2,21,22,23)
InChIKeyDYEQUKRCLQJPNL-UHFFFAOYSA-N
XLogP3.00
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.52
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[5-(diethylamino)pentan-2-yl]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methylguanidine
CID 110998001
1-[[2-(diethylaminomethyl)phenyl]methyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine
CID 110999819
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[2-(2-methylphenyl)cyclopropyl]guanidine
CID 111771448
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[2-(N-methylanilino)propyl]guanidine
CID 110998033
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-(3-phenoxypropyl)guanidine
CID 110999013
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine
CID 111717478
2-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-N,1-N-diethylpropane-1,2-diamine
CID 66416967
1-[5-(diethylamino)pentan-2-yl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
CID 110999507
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine
CID 111826793
2-methyl-1-propan-2-yl-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)guanidine;hydroiodide
CID 111125764
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 110998601
1-[5-(diethylamino)pentan-2-yl]-3-(furan-2-ylmethyl)-2-methylguanidine
CID 110998865

Frequently Asked Questions

What is the IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine?
The IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine (CID 110999973) is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine.
What is the SMILES notation for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine?
The canonical SMILES for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine is CCN(CC)CCCC(C)N/C(=N\C)NCC1Cc2ccccc21.
What is the InChIKey of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine?
The InChIKey is DYEQUKRCLQJPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4/c1-5-24(6-2)13-9-10-16(3)23-20(21-4)22-15-18-14-17-11-7-8-12-19(17)18/h7-8,11-12,16,18H,5-6,9-10,13-15H2,1-4H3,(H2,21,22,23).
What are the key properties of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine?
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine has a molecular weight of 330.52 g/mol, XLogP of 3.00, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine is sourced from PubChem (CID 110999973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).