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

C24H43N5O2 — CID 111694028

IUPAC1-[2-(2-butoxyethoxy)ethyl]-3-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methylguanidine
SMILESCCCCOCCOCCN/C(=N\C)NCc1ccccc1CN1CCN(CC)CC1
InChIInChI=1S/C24H43N5O2/c1-4-6-16-30-18-19-31-17-11-26-24(25-3)27-20-22-9-7-8-10-23(22)21-29-14-12-28(5-2)13-15-29/h7-10H,4-6,11-21H2,1-3H3,(H2,25,26,27)
InChIKeyCZSJWBVVNOJIDG-UHFFFAOYSA-N
MW433.64 g/mol
LogP2.32
Rot. Bonds14

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

1-[2-(2-butoxyethoxy)ethyl]-3-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methylguanidine (PubChem CID 111694028) has the molecular formula C24H43N5O2 and a molecular weight of 433.64 g/mol. Its IUPAC name is 1-[2-(2-butoxyethoxy)ethyl]-3-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(2-butoxyethoxy)ethyl]-3-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methylguanidine
PubChem CID111694028
Molecular FormulaC24H43N5O2
Molecular Weight433.64 g/mol
Exact Mass433.34
IUPAC Name1-[2-(2-butoxyethoxy)ethyl]-3-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methylguanidine
SMILESCCCCOCCOCCN/C(=N\C)NCc1ccccc1CN1CCN(CC)CC1
InChIInChI=1S/C24H43N5O2/c1-4-6-16-30-18-19-31-17-11-26-24(25-3)27-20-22-9-7-8-10-23(22)21-29-14-12-28(5-2)13-15-29/h7-10H,4-6,11-21H2,1-3H3,(H2,25,26,27)
InChIKeyCZSJWBVVNOJIDG-UHFFFAOYSA-N
XLogP2.32
TPSA61.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.64
LogP ≤ 52.32
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-[[2-(azepan-1-ylmethyl)phenyl]methyl]-3-(2-ethoxyethyl)-2-methylguanidine
CID 111999763
1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 110977227
1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111345545
1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134770
1-(2-ethoxyethyl)-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111374440
1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472230
1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111340331
1-(3-ethoxypropyl)-2-methyl-3-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111223678
1-(3-ethoxypropyl)-2-methyl-3-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111223679
1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111053511
1-(2-butoxyethyl)-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111411239
1-(3-butoxypropyl)-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111239961

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-butoxyethoxy)ethyl]-3-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methylguanidine?
The IUPAC name of 1-[2-(2-butoxyethoxy)ethyl]-3-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methylguanidine (CID 111694028) is 1-[2-(2-butoxyethoxy)ethyl]-3-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(2-butoxyethoxy)ethyl]-3-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(2-butoxyethoxy)ethyl]-3-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methylguanidine is CCCCOCCOCCN/C(=N\C)NCc1ccccc1CN1CCN(CC)CC1.
What is the InChIKey of 1-[2-(2-butoxyethoxy)ethyl]-3-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methylguanidine?
The InChIKey is CZSJWBVVNOJIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43N5O2/c1-4-6-16-30-18-19-31-17-11-26-24(25-3)27-20-22-9-7-8-10-23(22)21-29-14-12-28(5-2)13-15-29/h7-10H,4-6,11-21H2,1-3H3,(H2,25,26,27).
What are the key properties of 1-[2-(2-butoxyethoxy)ethyl]-3-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methylguanidine?
1-[2-(2-butoxyethoxy)ethyl]-3-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methylguanidine has a molecular weight of 433.64 g/mol, XLogP of 2.32, 14 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-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methylguanidine is sourced from PubChem (CID 111694028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).