1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine

C23H41N5O2 — CID 110927204

IUPAC1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine
SMILESCCOCCCN/C(=N\Cc1ccc(OC)cc1)NCCCCN1CCN(C)CC1
InChIInChI=1S/C23H41N5O2/c1-4-30-19-7-13-25-23(26-20-21-8-10-22(29-3)11-9-21)24-12-5-6-14-28-17-15-27(2)16-18-28/h8-11H,4-7,12-20H2,1-3H3,(H2,24,25,26)
InChIKeyHEOFQRSCFUKHCZ-UHFFFAOYSA-N
MW419.61 g/mol
LogP2.18
Rot. Bonds13

About 1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine

1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine (PubChem CID 110927204) has the molecular formula C23H41N5O2 and a molecular weight of 419.61 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine
PubChem CID110927204
Molecular FormulaC23H41N5O2
Molecular Weight419.61 g/mol
Exact Mass419.33
IUPAC Name1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine
SMILESCCOCCCN/C(=N\Cc1ccc(OC)cc1)NCCCCN1CCN(C)CC1
InChIInChI=1S/C23H41N5O2/c1-4-30-19-7-13-25-23(26-20-21-8-10-22(29-3)11-9-21)24-12-5-6-14-28-17-15-27(2)16-18-28/h8-11H,4-7,12-20H2,1-3H3,(H2,24,25,26)
InChIKeyHEOFQRSCFUKHCZ-UHFFFAOYSA-N
XLogP2.18
TPSA61.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.61
LogP ≤ 52.18
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'}

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Related Compounds

1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 110927396
1-(3-ethoxypropyl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 110927169
1-(3-ethoxypropyl)-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine
CID 110928223
methyl 7-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]heptanoate
CID 110926872
1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine
CID 110925101
N-[2-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide
CID 110926821
1-(3-ethoxypropyl)-3-(2-hydroxy-2-methylpropyl)-2-[(4-methoxyphenyl)methyl]guanidine
CID 111109631
3-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 110917175
1-(3-butoxypropyl)-3-ethyl-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
CID 111239313
N-cyclopropyl-2-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]acetamide
CID 110913899
1-(3-ethoxypropyl)-3-(2-hydroxy-3-methylbutyl)-2-[(4-methoxyphenyl)methyl]guanidine
CID 111456348
1-[3-(azepan-1-yl)propyl]-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111181682

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine?
The IUPAC name of 1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine (CID 110927204) is 1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine.
What is the SMILES notation for 1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine?
The canonical SMILES for 1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine is CCOCCCN/C(=N\Cc1ccc(OC)cc1)NCCCCN1CCN(C)CC1.
What is the InChIKey of 1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine?
The InChIKey is HEOFQRSCFUKHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41N5O2/c1-4-30-19-7-13-25-23(26-20-21-8-10-22(29-3)11-9-21)24-12-5-6-14-28-17-15-27(2)16-18-28/h8-11H,4-7,12-20H2,1-3H3,(H2,24,25,26).
What are the key properties of 1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine?
1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine has a molecular weight of 419.61 g/mol, XLogP of 2.18, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine is sourced from PubChem (CID 110927204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).