1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine

C23H43N7 — CID 111248037

IUPAC1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(N2CCN(CC)CC2)nc1)NCCN(C(C)C)C(C)C
InChIInChI=1S/C23H43N7/c1-7-24-23(25-11-12-30(19(3)4)20(5)6)27-18-21-9-10-22(26-17-21)29-15-13-28(8-2)14-16-29/h9-10,17,19-20H,7-8,11-16,18H2,1-6H3,(H2,24,25,27)
InChIKeyAAOXZLUJQTXPJM-UHFFFAOYSA-N
MW417.65 g/mol
LogP2.40
Rot. Bonds10

About 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine

1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine (PubChem CID 111248037) has the molecular formula C23H43N7 and a molecular weight of 417.65 g/mol. Its IUPAC name is 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
PubChem CID111248037
Molecular FormulaC23H43N7
Molecular Weight417.65 g/mol
Exact Mass417.36
IUPAC Name1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(N2CCN(CC)CC2)nc1)NCCN(C(C)C)C(C)C
InChIInChI=1S/C23H43N7/c1-7-24-23(25-11-12-30(19(3)4)20(5)6)27-18-21-9-10-22(26-17-21)29-15-13-28(8-2)14-16-29/h9-10,17,19-20H,7-8,11-16,18H2,1-6H3,(H2,24,25,27)
InChIKeyAAOXZLUJQTXPJM-UHFFFAOYSA-N
XLogP2.40
TPSA59.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
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'}

Analyze 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine with MolForge

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Related Compounds

1-ethyl-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-prop-2-enylguanidine
CID 110979966
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 110997874
1-ethyl-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 110947999
1-ethyl-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111388118
1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111716703
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111393186
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111247029
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1,3-diethylguanidine;hydroiodide
CID 110925737
N-tert-butyl-2-[[N-ethyl-N'-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111385755
1-ethyl-3-propan-2-yl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111127196
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416884
N-ethyl-N'-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-4-phenylpiperazine-1-carboximidamide
CID 110960785

Frequently Asked Questions

What is the IUPAC name of 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine?
The IUPAC name of 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine (CID 111248037) is 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine.
What is the SMILES notation for 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine?
The canonical SMILES for 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine is CCN/C(=N\Cc1ccc(N2CCN(CC)CC2)nc1)NCCN(C(C)C)C(C)C.
What is the InChIKey of 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine?
The InChIKey is AAOXZLUJQTXPJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H43N7/c1-7-24-23(25-11-12-30(19(3)4)20(5)6)27-18-21-9-10-22(26-17-21)29-15-13-28(8-2)14-16-29/h9-10,17,19-20H,7-8,11-16,18H2,1-6H3,(H2,24,25,27).
What are the key properties of 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine?
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine has a molecular weight of 417.65 g/mol, XLogP of 2.40, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine is sourced from PubChem (CID 111248037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).