2-[4-(4-benzylpiperazin-1-yl)butyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine

C25H35N5O2 — CID 111066829

IUPAC2-[4-(4-benzylpiperazin-1-yl)butyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine
SMILESN/C(=N\CCCCN1CCN(Cc2ccccc2)CC1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C25H35N5O2/c26-25(28-22-9-10-23-24(19-22)32-18-6-17-31-23)27-11-4-5-12-29-13-15-30(16-14-29)20-21-7-2-1-3-8-21/h1-3,7-10,19H,4-6,11-18,20H2,(H3,26,27,28)
InChIKeyPQVMOUOAZKIVSN-UHFFFAOYSA-N
MW437.59 g/mol
LogP3.17
Rot. Bonds8

About 2-[4-(4-benzylpiperazin-1-yl)butyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine

2-[4-(4-benzylpiperazin-1-yl)butyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine (PubChem CID 111066829) has the molecular formula C25H35N5O2 and a molecular weight of 437.59 g/mol. Its IUPAC name is 2-[4-(4-benzylpiperazin-1-yl)butyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine.

Molecular Properties

Compound Name2-[4-(4-benzylpiperazin-1-yl)butyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine
PubChem CID111066829
Molecular FormulaC25H35N5O2
Molecular Weight437.59 g/mol
Exact Mass437.28
IUPAC Name2-[4-(4-benzylpiperazin-1-yl)butyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine
SMILESN/C(=N\CCCCN1CCN(Cc2ccccc2)CC1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C25H35N5O2/c26-25(28-22-9-10-23-24(19-22)32-18-6-17-31-23)27-11-4-5-12-29-13-15-30(16-14-29)20-21-7-2-1-3-8-21/h1-3,7-10,19H,4-6,11-18,20H2,(H3,26,27,28)
InChIKeyPQVMOUOAZKIVSN-UHFFFAOYSA-N
XLogP3.17
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.59
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

Analyze 2-[4-(4-benzylpiperazin-1-yl)butyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
CID 111082434
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-piperidin-1-ylethyl)guanidine
CID 119117746
2-[4-(4-benzylpiperazin-1-yl)butyl]-1-(3-chloro-4-methoxyphenyl)guanidine
CID 111066825
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111051021
2-[3-(4-benzylpiperazin-1-yl)propyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111059106
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-methylsulfanylbutyl)guanidine
CID 111816518
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-phenylmethoxyethyl)guanidine;hydroiodide
CID 111600704
2-[3-(4-benzylpiperazin-1-yl)propyl]-1-(3-chloro-4-methoxyphenyl)guanidine
CID 111059159
2-[(1-benzylpyrrolidin-2-yl)methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
CID 111813559
2-[[2-(azepan-1-ylmethyl)phenyl]methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine
CID 111802668
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[3-(4-hydroxyphenyl)propyl]guanidine
CID 111816086
2-[3-(4-benzylpiperazin-1-yl)propyl]-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide
CID 111059158

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-benzylpiperazin-1-yl)butyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine?
The IUPAC name of 2-[4-(4-benzylpiperazin-1-yl)butyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine (CID 111066829) is 2-[4-(4-benzylpiperazin-1-yl)butyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine.
What is the SMILES notation for 2-[4-(4-benzylpiperazin-1-yl)butyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine?
The canonical SMILES for 2-[4-(4-benzylpiperazin-1-yl)butyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine is N/C(=N\CCCCN1CCN(Cc2ccccc2)CC1)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of 2-[4-(4-benzylpiperazin-1-yl)butyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine?
The InChIKey is PQVMOUOAZKIVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O2/c26-25(28-22-9-10-23-24(19-22)32-18-6-17-31-23)27-11-4-5-12-29-13-15-30(16-14-29)20-21-7-2-1-3-8-21/h1-3,7-10,19H,4-6,11-18,20H2,(H3,26,27,28).
What are the key properties of 2-[4-(4-benzylpiperazin-1-yl)butyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine?
2-[4-(4-benzylpiperazin-1-yl)butyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine has a molecular weight of 437.59 g/mol, XLogP of 3.17, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-benzylpiperazin-1-yl)butyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine is sourced from PubChem (CID 111066829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).