1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine

C25H45N5O2 — CID 111693244

IUPAC1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
SMILESCCCCOCCOCCN/C(=N/Cc1ccc(CN2CCN(CC)CC2)cc1)NCC
InChIInChI=1S/C25H45N5O2/c1-4-7-17-31-19-20-32-18-12-27-25(26-5-2)28-21-23-8-10-24(11-9-23)22-30-15-13-29(6-3)14-16-30/h8-11H,4-7,12-22H2,1-3H3,(H2,26,27,28)
InChIKeyVUBYPHKUCQSBMS-UHFFFAOYSA-N
MW447.67 g/mol
LogP2.71
Rot. Bonds15

About 1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine

1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine (PubChem CID 111693244) has the molecular formula C25H45N5O2 and a molecular weight of 447.67 g/mol. Its IUPAC name is 1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
PubChem CID111693244
Molecular FormulaC25H45N5O2
Molecular Weight447.67 g/mol
Exact Mass447.36
IUPAC Name1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
SMILESCCCCOCCOCCN/C(=N/Cc1ccc(CN2CCN(CC)CC2)cc1)NCC
InChIInChI=1S/C25H45N5O2/c1-4-7-17-31-19-20-32-18-12-27-25(26-5-2)28-21-23-8-10-24(11-9-23)22-30-15-13-29(6-3)14-16-30/h8-11H,4-7,12-22H2,1-3H3,(H2,26,27,28)
InChIKeyVUBYPHKUCQSBMS-UHFFFAOYSA-N
XLogP2.71
TPSA61.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.67
LogP ≤ 52.71
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 1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]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

1-(3-butoxypropyl)-3-ethyl-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
CID 111239313
1-(3-butoxypropyl)-3-ethyl-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine
CID 111239391
1-ethyl-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-(3-methoxypropyl)guanidine
CID 110973499
1-(2-ethoxyethyl)-3-ethyl-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111411151
1-(cyclopropylmethyl)-3-ethyl-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
CID 111870312
1-ethyl-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3-propylguanidine
CID 111226222
1-ethyl-3-[2-(2-methylpropoxy)ethyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111394522
1-ethyl-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
CID 111651634
1-(4-ethoxybutyl)-3-ethyl-2-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111945553
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-[2-(2-butoxyethoxy)ethyl]-3-ethylguanidine
CID 111693404
1-ethyl-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-3-pentylguanidine
CID 111130008
1-ethyl-3-(2-methoxyethyl)-2-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110942845

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine?
The IUPAC name of 1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine (CID 111693244) is 1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine.
What is the SMILES notation for 1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine?
The canonical SMILES for 1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine is CCCCOCCOCCN/C(=N/Cc1ccc(CN2CCN(CC)CC2)cc1)NCC.
What is the InChIKey of 1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine?
The InChIKey is VUBYPHKUCQSBMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H45N5O2/c1-4-7-17-31-19-20-32-18-12-27-25(26-5-2)28-21-23-8-10-24(11-9-23)22-30-15-13-29(6-3)14-16-30/h8-11H,4-7,12-22H2,1-3H3,(H2,26,27,28).
What are the key properties of 1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine?
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine has a molecular weight of 447.67 g/mol, XLogP of 2.71, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine is sourced from PubChem (CID 111693244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).