1-ethyl-2-[4-(4-ethylpiperazin-1-yl)butyl]-3-(1-methoxypropan-2-yl)guanidine

C17H37N5O — CID 111236935

IUPAC1-ethyl-2-[4-(4-ethylpiperazin-1-yl)butyl]-3-(1-methoxypropan-2-yl)guanidine
SMILESCCN/C(=N\CCCCN1CCN(CC)CC1)NC(C)COC
InChIInChI=1S/C17H37N5O/c1-5-18-17(20-16(3)15-23-4)19-9-7-8-10-22-13-11-21(6-2)12-14-22/h16H,5-15H2,1-4H3,(H2,18,19,20)
InChIKeyVIHCTHYWSQPGLP-UHFFFAOYSA-N
MW327.52 g/mol
LogP0.99
Rot. Bonds10

About 1-ethyl-2-[4-(4-ethylpiperazin-1-yl)butyl]-3-(1-methoxypropan-2-yl)guanidine

1-ethyl-2-[4-(4-ethylpiperazin-1-yl)butyl]-3-(1-methoxypropan-2-yl)guanidine (PubChem CID 111236935) has the molecular formula C17H37N5O and a molecular weight of 327.52 g/mol. Its IUPAC name is 1-ethyl-2-[4-(4-ethylpiperazin-1-yl)butyl]-3-(1-methoxypropan-2-yl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[4-(4-ethylpiperazin-1-yl)butyl]-3-(1-methoxypropan-2-yl)guanidine
PubChem CID111236935
Molecular FormulaC17H37N5O
Molecular Weight327.52 g/mol
Exact Mass327.30
IUPAC Name1-ethyl-2-[4-(4-ethylpiperazin-1-yl)butyl]-3-(1-methoxypropan-2-yl)guanidine
SMILESCCN/C(=N\CCCCN1CCN(CC)CC1)NC(C)COC
InChIInChI=1S/C17H37N5O/c1-5-18-17(20-16(3)15-23-4)19-9-7-8-10-22-13-11-21(6-2)12-14-22/h16H,5-15H2,1-4H3,(H2,18,19,20)
InChIKeyVIHCTHYWSQPGLP-UHFFFAOYSA-N
XLogP0.99
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.52
LogP ≤ 50.99
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-ethyl-3-(1-methoxypropan-2-yl)-2-(5-piperidin-1-ylpentyl)guanidine;hydroiodide
CID 111782949
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-(5-methylhexan-2-yl)guanidine;hydroiodide
CID 111204169
2-[4-(4-benzylpiperazin-1-yl)butyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111236226
1-ethyl-2-[4-(4-ethylpiperazin-1-yl)butyl]-3-(2-methoxyethyl)guanidine
CID 110940012
1-ethyl-3-(1-methoxypropan-2-yl)-2-pentylguanidine;hydroiodide
CID 111235092
1-ethyl-3-(1-methoxypropan-2-yl)-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 111236764
1-ethyl-2-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111763816
methyl 5-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]pentanoate
CID 111234359
1-[3-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]propyl]piperidine-3-carboxamide
CID 111235615
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine
CID 110998255
1-ethyl-2-[2-(4-ethylpiperazin-1-yl)ethyl]-3-octan-2-ylguanidine
CID 111212487

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[4-(4-ethylpiperazin-1-yl)butyl]-3-(1-methoxypropan-2-yl)guanidine?
The IUPAC name of 1-ethyl-2-[4-(4-ethylpiperazin-1-yl)butyl]-3-(1-methoxypropan-2-yl)guanidine (CID 111236935) is 1-ethyl-2-[4-(4-ethylpiperazin-1-yl)butyl]-3-(1-methoxypropan-2-yl)guanidine.
What is the SMILES notation for 1-ethyl-2-[4-(4-ethylpiperazin-1-yl)butyl]-3-(1-methoxypropan-2-yl)guanidine?
The canonical SMILES for 1-ethyl-2-[4-(4-ethylpiperazin-1-yl)butyl]-3-(1-methoxypropan-2-yl)guanidine is CCN/C(=N\CCCCN1CCN(CC)CC1)NC(C)COC.
What is the InChIKey of 1-ethyl-2-[4-(4-ethylpiperazin-1-yl)butyl]-3-(1-methoxypropan-2-yl)guanidine?
The InChIKey is VIHCTHYWSQPGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H37N5O/c1-5-18-17(20-16(3)15-23-4)19-9-7-8-10-22-13-11-21(6-2)12-14-22/h16H,5-15H2,1-4H3,(H2,18,19,20).
What are the key properties of 1-ethyl-2-[4-(4-ethylpiperazin-1-yl)butyl]-3-(1-methoxypropan-2-yl)guanidine?
1-ethyl-2-[4-(4-ethylpiperazin-1-yl)butyl]-3-(1-methoxypropan-2-yl)guanidine has a molecular weight of 327.52 g/mol, XLogP of 0.99, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[4-(4-ethylpiperazin-1-yl)butyl]-3-(1-methoxypropan-2-yl)guanidine is sourced from PubChem (CID 111236935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).