1-[5-(diethylamino)pentan-2-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine

C24H41N7O — CID 111537488

IUPAC1-[5-(diethylamino)pentan-2-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine
SMILESCCN(CC)CCCC(C)N/C(=N\Cc1nnc(C)n1C)NCCc1ccc(OC)cc1
InChIInChI=1S/C24H41N7O/c1-7-31(8-2)17-9-10-19(3)27-24(26-18-23-29-28-20(4)30(23)5)25-16-15-21-11-13-22(32-6)14-12-21/h11-14,19H,7-10,15-18H2,1-6H3,(H2,25,26,27)
InChIKeyWRTMUQDEEZSRQX-UHFFFAOYSA-N
MW443.64 g/mol
LogP2.92
Rot. Bonds13

About 1-[5-(diethylamino)pentan-2-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine

1-[5-(diethylamino)pentan-2-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine (PubChem CID 111537488) has the molecular formula C24H41N7O and a molecular weight of 443.64 g/mol. Its IUPAC name is 1-[5-(diethylamino)pentan-2-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-[5-(diethylamino)pentan-2-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine
PubChem CID111537488
Molecular FormulaC24H41N7O
Molecular Weight443.64 g/mol
Exact Mass443.34
IUPAC Name1-[5-(diethylamino)pentan-2-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine
SMILESCCN(CC)CCCC(C)N/C(=N\Cc1nnc(C)n1C)NCCc1ccc(OC)cc1
InChIInChI=1S/C24H41N7O/c1-7-31(8-2)17-9-10-19(3)27-24(26-18-23-29-28-20(4)30(23)5)25-16-15-21-11-13-22(32-6)14-12-21/h11-14,19H,7-10,15-18H2,1-6H3,(H2,25,26,27)
InChIKeyWRTMUQDEEZSRQX-UHFFFAOYSA-N
XLogP2.92
TPSA79.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.64
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-3-(1-phenylethyl)guanidine
CID 111492422
1-[5-(diethylamino)pentan-2-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111860157
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-hexyl-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111539147
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-3-(2-phenylethyl)guanidine
CID 111538335
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-3-(6-methylheptan-2-yl)guanidine
CID 111768027
1-[5-(diethylamino)pentan-2-yl]-3-[3-(4-methoxyphenyl)propyl]-2-methylguanidine
CID 111000101
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111767848
1-[5-(diethylamino)pentan-2-yl]-3-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111761272
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-1-[(4-methoxyphenyl)methyl]-1-methylguanidine
CID 111541680
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(4-hydroxycyclohexyl)-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111540683
1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-heptan-2-ylguanidine;hydroiodide
CID 111195949
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-3-(3-methylbutyl)guanidine
CID 111494892

Frequently Asked Questions

What is the IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine?
The IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine (CID 111537488) is 1-[5-(diethylamino)pentan-2-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine.
What is the SMILES notation for 1-[5-(diethylamino)pentan-2-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine?
The canonical SMILES for 1-[5-(diethylamino)pentan-2-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine is CCN(CC)CCCC(C)N/C(=N\Cc1nnc(C)n1C)NCCc1ccc(OC)cc1.
What is the InChIKey of 1-[5-(diethylamino)pentan-2-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine?
The InChIKey is WRTMUQDEEZSRQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41N7O/c1-7-31(8-2)17-9-10-19(3)27-24(26-18-23-29-28-20(4)30(23)5)25-16-15-21-11-13-22(32-6)14-12-21/h11-14,19H,7-10,15-18H2,1-6H3,(H2,25,26,27).
What are the key properties of 1-[5-(diethylamino)pentan-2-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine?
1-[5-(diethylamino)pentan-2-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine has a molecular weight of 443.64 g/mol, XLogP of 2.92, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(diethylamino)pentan-2-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine is sourced from PubChem (CID 111537488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).