1-[5-(diethylamino)pentan-2-yl]-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine

C21H35N7O — CID 110999761

IUPAC1-[5-(diethylamino)pentan-2-yl]-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine
SMILESCCN(CC)CCCC(C)N/C(=N\C)NCc1nc(-c2ccc(OC)cc2)n[nH]1
InChIInChI=1S/C21H35N7O/c1-6-28(7-2)14-8-9-16(3)24-21(22-4)23-15-19-25-20(27-26-19)17-10-12-18(29-5)13-11-17/h10-13,16H,6-9,14-15H2,1-5H3,(H2,22,23,24)(H,25,26,27)
InChIKeyUJMMPVKRJMJQBN-UHFFFAOYSA-N
MW401.56 g/mol
LogP2.66
Rot. Bonds11

About 1-[5-(diethylamino)pentan-2-yl]-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine

1-[5-(diethylamino)pentan-2-yl]-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine (PubChem CID 110999761) has the molecular formula C21H35N7O and a molecular weight of 401.56 g/mol. Its IUPAC name is 1-[5-(diethylamino)pentan-2-yl]-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[5-(diethylamino)pentan-2-yl]-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine
PubChem CID110999761
Molecular FormulaC21H35N7O
Molecular Weight401.56 g/mol
Exact Mass401.29
IUPAC Name1-[5-(diethylamino)pentan-2-yl]-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine
SMILESCCN(CC)CCCC(C)N/C(=N\C)NCc1nc(-c2ccc(OC)cc2)n[nH]1
InChIInChI=1S/C21H35N7O/c1-6-28(7-2)14-8-9-16(3)24-21(22-4)23-15-19-25-20(27-26-19)17-10-12-18(29-5)13-11-17/h10-13,16H,6-9,14-15H2,1-5H3,(H2,22,23,24)(H,25,26,27)
InChIKeyUJMMPVKRJMJQBN-UHFFFAOYSA-N
XLogP2.66
TPSA90.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.56
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-butan-2-yl-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine
CID 110945728
1-butan-2-yl-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine;hydroiodide
CID 110945727
1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-(5-methylhexyl)guanidine;hydroiodide
CID 111580157
1-[3-(4-methoxyphenyl)butyl]-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine
CID 111640780
1-[5-(diethylamino)pentan-2-yl]-3-[3-(4-methoxyphenyl)propyl]-2-methylguanidine
CID 111000101
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine
CID 110999861
1-(2-ethoxyethyl)-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine
CID 111895465
1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine
CID 111659038
1-(2-methoxy-2-methylpropyl)-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine;hydroiodide
CID 111606016
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 110998960
1-ethyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111235838
1-[3-(cyclopropylmethoxy)propyl]-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine
CID 111392711

Frequently Asked Questions

What is the IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine?
The IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine (CID 110999761) is 1-[5-(diethylamino)pentan-2-yl]-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-[5-(diethylamino)pentan-2-yl]-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine?
The canonical SMILES for 1-[5-(diethylamino)pentan-2-yl]-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine is CCN(CC)CCCC(C)N/C(=N\C)NCc1nc(-c2ccc(OC)cc2)n[nH]1.
What is the InChIKey of 1-[5-(diethylamino)pentan-2-yl]-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine?
The InChIKey is UJMMPVKRJMJQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N7O/c1-6-28(7-2)14-8-9-16(3)24-21(22-4)23-15-19-25-20(27-26-19)17-10-12-18(29-5)13-11-17/h10-13,16H,6-9,14-15H2,1-5H3,(H2,22,23,24)(H,25,26,27).
What are the key properties of 1-[5-(diethylamino)pentan-2-yl]-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine?
1-[5-(diethylamino)pentan-2-yl]-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine has a molecular weight of 401.56 g/mol, XLogP of 2.66, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(diethylamino)pentan-2-yl]-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine is sourced from PubChem (CID 110999761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).