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

C21H37N7S — CID 111860157

IUPAC1-[5-(diethylamino)pentan-2-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine
SMILESCCN(CC)CCCC(C)N/C(=N/Cc1nnc(C)n1C)NCCc1cccs1
InChIInChI=1S/C21H37N7S/c1-6-28(7-2)14-8-10-17(3)24-21(22-13-12-19-11-9-15-29-19)23-16-20-26-25-18(4)27(20)5/h9,11,15,17H,6-8,10,12-14,16H2,1-5H3,(H2,22,23,24)
InChIKeySKRMBHNTHHJEEA-UHFFFAOYSA-N
MW419.64 g/mol
LogP2.97
Rot. Bonds12

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

1-[5-(diethylamino)pentan-2-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine (PubChem CID 111860157) has the molecular formula C21H37N7S and a molecular weight of 419.64 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-thiophen-2-ylethyl)guanidine.

Molecular Properties

Compound Name1-[5-(diethylamino)pentan-2-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine
PubChem CID111860157
Molecular FormulaC21H37N7S
Molecular Weight419.64 g/mol
Exact Mass419.28
IUPAC Name1-[5-(diethylamino)pentan-2-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine
SMILESCCN(CC)CCCC(C)N/C(=N/Cc1nnc(C)n1C)NCCc1cccs1
InChIInChI=1S/C21H37N7S/c1-6-28(7-2)14-8-10-17(3)24-21(22-13-12-19-11-9-15-29-19)23-16-20-26-25-18(4)27(20)5/h9,11,15,17H,6-8,10,12-14,16H2,1-5H3,(H2,22,23,24)
InChIKeySKRMBHNTHHJEEA-UHFFFAOYSA-N
XLogP2.97
TPSA70.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.64
LogP ≤ 52.97
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

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
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 110999466
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-hexyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111860538
1-tert-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111493682
2-[[[5-(diethylamino)pentan-2-ylamino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111860159
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-ethoxyethyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111907354
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(1-phenylethoxy)propyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111871655
1-(3-butoxypropyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111861019
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylbutan-2-yl)-3-(thiophen-2-ylmethyl)guanidine
CID 111001401
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-(2-thiophen-2-ylethyl)guanidine
CID 110999469
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-pyridin-2-ylethyl)-3-(2-thiophen-2-ylethyl)guanidine
CID 111349126
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(1-propan-2-ylpiperidin-4-yl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111861446

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-thiophen-2-ylethyl)guanidine?
The IUPAC name of 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) is 1-[5-(diethylamino)pentan-2-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-thiophen-2-ylethyl)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-thiophen-2-ylethyl)guanidine?
The canonical SMILES for 1-[5-(diethylamino)pentan-2-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine is CCN(CC)CCCC(C)N/C(=N/Cc1nnc(C)n1C)NCCc1cccs1.
What is the InChIKey of 1-[5-(diethylamino)pentan-2-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine?
The InChIKey is SKRMBHNTHHJEEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N7S/c1-6-28(7-2)14-8-10-17(3)24-21(22-13-12-19-11-9-15-29-19)23-16-20-26-25-18(4)27(20)5/h9,11,15,17H,6-8,10,12-14,16H2,1-5H3,(H2,22,23,24).
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-thiophen-2-ylethyl)guanidine?
1-[5-(diethylamino)pentan-2-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine has a molecular weight of 419.64 g/mol, XLogP of 2.97, 12 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-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 111860157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).