2-[4-(4-ethylpiperazin-1-yl)butyl]-1-(4-propan-2-yloxyphenyl)guanidine

C20H35N5O — CID 111060405

IUPAC2-[4-(4-ethylpiperazin-1-yl)butyl]-1-(4-propan-2-yloxyphenyl)guanidine
SMILESCCN1CCN(CCCC/N=C(\N)Nc2ccc(OC(C)C)cc2)CC1
InChIInChI=1S/C20H35N5O/c1-4-24-13-15-25(16-14-24)12-6-5-11-22-20(21)23-18-7-9-19(10-8-18)26-17(2)3/h7-10,17H,4-6,11-16H2,1-3H3,(H3,21,22,23)
InChIKeyWMKCACQWNJBTEP-UHFFFAOYSA-N
MW361.53 g/mol
LogP2.62
Rot. Bonds9

About 2-[4-(4-ethylpiperazin-1-yl)butyl]-1-(4-propan-2-yloxyphenyl)guanidine

2-[4-(4-ethylpiperazin-1-yl)butyl]-1-(4-propan-2-yloxyphenyl)guanidine (PubChem CID 111060405) has the molecular formula C20H35N5O and a molecular weight of 361.53 g/mol. Its IUPAC name is 2-[4-(4-ethylpiperazin-1-yl)butyl]-1-(4-propan-2-yloxyphenyl)guanidine.

Molecular Properties

Compound Name2-[4-(4-ethylpiperazin-1-yl)butyl]-1-(4-propan-2-yloxyphenyl)guanidine
PubChem CID111060405
Molecular FormulaC20H35N5O
Molecular Weight361.53 g/mol
Exact Mass361.28
IUPAC Name2-[4-(4-ethylpiperazin-1-yl)butyl]-1-(4-propan-2-yloxyphenyl)guanidine
SMILESCCN1CCN(CCCC/N=C(\N)Nc2ccc(OC(C)C)cc2)CC1
InChIInChI=1S/C20H35N5O/c1-4-24-13-15-25(16-14-24)12-6-5-11-22-20(21)23-18-7-9-19(10-8-18)26-17(2)3/h7-10,17H,4-6,11-16H2,1-3H3,(H3,21,22,23)
InChIKeyWMKCACQWNJBTEP-UHFFFAOYSA-N
XLogP2.62
TPSA66.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 52.62
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

2-[3-(azepan-1-yl)propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111029591
2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111053425
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111057638
2-(2-morpholin-4-ylethyl)-1-(4-propan-2-yloxyphenyl)guanidine
CID 111024489
2-[2-(4-ethylpiperazin-1-yl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111057155
3-(4-ethylpiperazin-1-yl)-N-(4-propan-2-yloxyphenyl)propanamide
CID 109017718
2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111062051
1-(4-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111060169
1-(4-propan-2-yloxyphenyl)-2-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine
CID 111049798
2-[3-(2-hydroxyethoxy)propyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 110018624
2-[2-(3-methylpiperidin-1-yl)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111056886
2-[3-(ethylsulfonylamino)propyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111093527

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-ethylpiperazin-1-yl)butyl]-1-(4-propan-2-yloxyphenyl)guanidine?
The IUPAC name of 2-[4-(4-ethylpiperazin-1-yl)butyl]-1-(4-propan-2-yloxyphenyl)guanidine (CID 111060405) is 2-[4-(4-ethylpiperazin-1-yl)butyl]-1-(4-propan-2-yloxyphenyl)guanidine.
What is the SMILES notation for 2-[4-(4-ethylpiperazin-1-yl)butyl]-1-(4-propan-2-yloxyphenyl)guanidine?
The canonical SMILES for 2-[4-(4-ethylpiperazin-1-yl)butyl]-1-(4-propan-2-yloxyphenyl)guanidine is CCN1CCN(CCCC/N=C(\N)Nc2ccc(OC(C)C)cc2)CC1.
What is the InChIKey of 2-[4-(4-ethylpiperazin-1-yl)butyl]-1-(4-propan-2-yloxyphenyl)guanidine?
The InChIKey is WMKCACQWNJBTEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5O/c1-4-24-13-15-25(16-14-24)12-6-5-11-22-20(21)23-18-7-9-19(10-8-18)26-17(2)3/h7-10,17H,4-6,11-16H2,1-3H3,(H3,21,22,23).
What are the key properties of 2-[4-(4-ethylpiperazin-1-yl)butyl]-1-(4-propan-2-yloxyphenyl)guanidine?
2-[4-(4-ethylpiperazin-1-yl)butyl]-1-(4-propan-2-yloxyphenyl)guanidine has a molecular weight of 361.53 g/mol, XLogP of 2.62, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-ethylpiperazin-1-yl)butyl]-1-(4-propan-2-yloxyphenyl)guanidine is sourced from PubChem (CID 111060405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).