1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine

C21H35N5O — CID 111137437

IUPAC1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine
SMILESCCN/C(=N\CC1CCCO1)NCCN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H35N5O/c1-2-22-21(24-17-20-9-6-16-27-20)23-10-11-25-12-14-26(15-13-25)18-19-7-4-3-5-8-19/h3-5,7-8,20H,2,6,9-18H2,1H3,(H2,22,23,24)
InChIKeyWGXUXHGSZULIBI-UHFFFAOYSA-N
MW373.55 g/mol
LogP1.54
Rot. Bonds8

About 1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine

1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine (PubChem CID 111137437) has the molecular formula C21H35N5O and a molecular weight of 373.55 g/mol. Its IUPAC name is 1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine
PubChem CID111137437
Molecular FormulaC21H35N5O
Molecular Weight373.55 g/mol
Exact Mass373.28
IUPAC Name1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine
SMILESCCN/C(=N\CC1CCCO1)NCCN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H35N5O/c1-2-22-21(24-17-20-9-6-16-27-20)23-10-11-25-12-14-26(15-13-25)18-19-7-4-3-5-8-19/h3-5,7-8,20H,2,6,9-18H2,1H3,(H2,22,23,24)
InChIKeyWGXUXHGSZULIBI-UHFFFAOYSA-N
XLogP1.54
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.55
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine
CID 111966887
1-ethyl-2-(oxolan-2-ylmethyl)-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine
CID 111139941
1-ethyl-2-(oxolan-2-ylmethyl)-3-(3-phenylpropyl)guanidine
CID 111137405
1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111139082
N-[2-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]benzamide
CID 111137163
1-ethyl-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111138571
N-benzyl-3-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]propanamide
CID 111136917
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111136804
1-[4-(4-benzylpiperazin-1-yl)butyl]-2-(cyclopropylmethyl)-3-ethylguanidine;hydroiodide
CID 111870678
1-[3-(4-benzylpiperazin-1-yl)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111139567
1-(3-benzylsulfonylpropyl)-3-ethyl-2-(oxolan-2-ylmethyl)guanidine
CID 111136713
1-ethyl-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111407667

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine?
The IUPAC name of 1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine (CID 111137437) is 1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine.
What is the SMILES notation for 1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine?
The canonical SMILES for 1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine is CCN/C(=N\CC1CCCO1)NCCN1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine?
The InChIKey is WGXUXHGSZULIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O/c1-2-22-21(24-17-20-9-6-16-27-20)23-10-11-25-12-14-26(15-13-25)18-19-7-4-3-5-8-19/h3-5,7-8,20H,2,6,9-18H2,1H3,(H2,22,23,24).
What are the key properties of 1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine?
1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine has a molecular weight of 373.55 g/mol, XLogP of 1.54, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine is sourced from PubChem (CID 111137437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).