1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine

C23H43N7 — CID 110998329

IUPAC1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccnc1N1CCN(C)CC1)NC(C)CCCN(CC)CC
InChIInChI=1S/C23H43N7/c1-6-24-23(27-20(4)11-10-14-29(7-2)8-3)26-19-21-12-9-13-25-22(21)30-17-15-28(5)16-18-30/h9,12-13,20H,6-8,10-11,14-19H2,1-5H3,(H2,24,26,27)
InChIKeyTWFLPMJVIQRUSQ-UHFFFAOYSA-N
MW417.65 g/mol
LogP2.40
Rot. Bonds11

About 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine

1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine (PubChem CID 110998329) has the molecular formula C23H43N7 and a molecular weight of 417.65 g/mol. Its IUPAC name is 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine.

Molecular Properties

Compound Name1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
PubChem CID110998329
Molecular FormulaC23H43N7
Molecular Weight417.65 g/mol
Exact Mass417.36
IUPAC Name1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccnc1N1CCN(C)CC1)NC(C)CCCN(CC)CC
InChIInChI=1S/C23H43N7/c1-6-24-23(27-20(4)11-10-14-29(7-2)8-3)26-19-21-12-9-13-25-22(21)30-17-15-28(5)16-18-30/h9,12-13,20H,6-8,10-11,14-19H2,1-5H3,(H2,24,26,27)
InChIKeyTWFLPMJVIQRUSQ-UHFFFAOYSA-N
XLogP2.40
TPSA59.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.65
LogP ≤ 52.40
H-Bond Donors ≤ 52
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-ethyl-3-(6-methylheptan-2-yl)-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111173698
1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-prop-2-enylguanidine
CID 110980601
1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110980600
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-(quinolin-4-ylmethyl)guanidine
CID 111968201
1-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
CID 111310120
1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
CID 111652558
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111779770
1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111257299
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine
CID 110999885
1-[3-[[[ethylamino-(octan-2-ylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide
CID 111212655
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 110997874
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine
CID 110998255

Frequently Asked Questions

What is the IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine?
The IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine (CID 110998329) is 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine.
What is the SMILES notation for 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine?
The canonical SMILES for 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine is CCN/C(=N\Cc1cccnc1N1CCN(C)CC1)NC(C)CCCN(CC)CC.
What is the InChIKey of 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine?
The InChIKey is TWFLPMJVIQRUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H43N7/c1-6-24-23(27-20(4)11-10-14-29(7-2)8-3)26-19-21-12-9-13-25-22(21)30-17-15-28(5)16-18-30/h9,12-13,20H,6-8,10-11,14-19H2,1-5H3,(H2,24,26,27).
What are the key properties of 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine?
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine has a molecular weight of 417.65 g/mol, XLogP of 2.40, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine is sourced from PubChem (CID 110998329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).