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

C24H35N5O — CID 111053425

IUPAC2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine
SMILESCCN1CCN(Cc2ccc(C/N=C(\N)Nc3ccc(OC(C)C)cc3)cc2)CC1
InChIInChI=1S/C24H35N5O/c1-4-28-13-15-29(16-14-28)18-21-7-5-20(6-8-21)17-26-24(25)27-22-9-11-23(12-10-22)30-19(2)3/h5-12,19H,4,13-18H2,1-3H3,(H3,25,26,27)
InChIKeyMPDQSDKQWYUXFI-UHFFFAOYSA-N
MW409.58 g/mol
LogP3.54
Rot. Bonds8

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

2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine (PubChem CID 111053425) has the molecular formula C24H35N5O and a molecular weight of 409.58 g/mol. Its IUPAC name is 2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine.

Molecular Properties

Compound Name2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine
PubChem CID111053425
Molecular FormulaC24H35N5O
Molecular Weight409.58 g/mol
Exact Mass409.28
IUPAC Name2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine
SMILESCCN1CCN(Cc2ccc(C/N=C(\N)Nc3ccc(OC(C)C)cc3)cc2)CC1
InChIInChI=1S/C24H35N5O/c1-4-28-13-15-29(16-14-28)18-21-7-5-20(6-8-21)17-26-24(25)27-22-9-11-23(12-10-22)30-19(2)3/h5-12,19H,4,13-18H2,1-3H3,(H3,25,26,27)
InChIKeyMPDQSDKQWYUXFI-UHFFFAOYSA-N
XLogP3.54
TPSA66.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.58
LogP ≤ 53.54
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

2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111084852
2-[4-(4-ethylpiperazin-1-yl)butyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111060405
1-phenyl-2-[(4-propan-2-yloxyphenyl)methyl]guanidine
CID 110893205
1-(4-ethylphenyl)-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111035326
1-(3-ethylphenyl)-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
CID 111053403
2-[[4-(2-methoxyethylamino)phenyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111089855
2-[[4-(2-methoxyethylamino)phenyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111089854
2-[(3-chlorophenyl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111024244
1-(4-propan-2-yloxyphenyl)-2-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine
CID 111049798
2-[(1-methylpyrazol-4-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111081485
2-(1,3-benzodioxol-5-ylmethyl)-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 119117096
4-[[[amino-(4-propan-2-yloxyanilino)methylidene]amino]methyl]-N-butylbenzamide
CID 111070836

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine?
The IUPAC name of 2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine (CID 111053425) is 2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine.
What is the SMILES notation for 2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine?
The canonical SMILES for 2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine is CCN1CCN(Cc2ccc(C/N=C(\N)Nc3ccc(OC(C)C)cc3)cc2)CC1.
What is the InChIKey of 2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine?
The InChIKey is MPDQSDKQWYUXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O/c1-4-28-13-15-29(16-14-28)18-21-7-5-20(6-8-21)17-26-24(25)27-22-9-11-23(12-10-22)30-19(2)3/h5-12,19H,4,13-18H2,1-3H3,(H3,25,26,27).
What are the key properties of 2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine?
2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine has a molecular weight of 409.58 g/mol, XLogP of 3.54, 8 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)methyl]phenyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine is sourced from PubChem (CID 111053425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).