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

C21H46N6 — CID 110998255

IUPAC1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine
SMILESCCN/C(=N\CCCCN1CCN(C)CC1)NC(C)CCCN(CC)CC
InChIInChI=1S/C21H46N6/c1-6-22-21(24-20(4)12-11-15-26(7-2)8-3)23-13-9-10-14-27-18-16-25(5)17-19-27/h20H,6-19H2,1-5H3,(H2,22,23,24)
InChIKeyDEEQOFYTLBQFOO-UHFFFAOYSA-N
MW382.64 g/mol
LogP2.08
Rot. Bonds13

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

1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine (PubChem CID 110998255) has the molecular formula C21H46N6 and a molecular weight of 382.64 g/mol. Its IUPAC name is 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine.

Molecular Properties

Compound Name1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine
PubChem CID110998255
Molecular FormulaC21H46N6
Molecular Weight382.64 g/mol
Exact Mass382.38
IUPAC Name1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine
SMILESCCN/C(=N\CCCCN1CCN(C)CC1)NC(C)CCCN(CC)CC
InChIInChI=1S/C21H46N6/c1-6-22-21(24-20(4)12-11-15-26(7-2)8-3)23-13-9-10-14-27-18-16-25(5)17-19-27/h20H,6-19H2,1-5H3,(H2,22,23,24)
InChIKeyDEEQOFYTLBQFOO-UHFFFAOYSA-N
XLogP2.08
TPSA46.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.64
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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]-3-ethyl-2-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 110999775
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[4-[methyl(propan-2-yl)amino]butyl]guanidine
CID 111000043
1-[5-(diethylamino)pentan-2-yl]-2-[7-(dimethylamino)heptyl]-3-ethylguanidine;hydroiodide
CID 110998178
methyl 7-[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]heptanoate;hydroiodide
CID 110999846
1-butan-2-yl-3-ethyl-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 110944473
1-ethyl-2-[4-(4-ethylpiperazin-1-yl)butyl]-3-(5-methylhexan-2-yl)guanidine;hydroiodide
CID 111204169
1-[5-(diethylamino)pentan-2-yl]-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-ethylguanidine
CID 110997705
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide
CID 110998766
1-ethyl-2-[4-(4-ethylpiperazin-1-yl)butyl]-3-propan-2-ylguanidine;hydroiodide
CID 111127269
1-ethyl-2-[4-(4-ethylpiperazin-1-yl)butyl]-3-(1-methoxypropan-2-yl)guanidine
CID 111236935
1-ethyl-3-heptan-2-yl-2-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111195537
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine
CID 110999867

Frequently Asked Questions

What is the IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine?
The IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine (CID 110998255) is 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine.
What is the SMILES notation for 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine?
The canonical SMILES for 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine is CCN/C(=N\CCCCN1CCN(C)CC1)NC(C)CCCN(CC)CC.
What is the InChIKey of 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine?
The InChIKey is DEEQOFYTLBQFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H46N6/c1-6-22-21(24-20(4)12-11-15-26(7-2)8-3)23-13-9-10-14-27-18-16-25(5)17-19-27/h20H,6-19H2,1-5H3,(H2,22,23,24).
What are the key properties of 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine?
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine has a molecular weight of 382.64 g/mol, XLogP of 2.08, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine is sourced from PubChem (CID 110998255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).