1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide

C19H42IN5O — CID 111717167

IUPAC1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
SMILESCCOC(CCN/C(=N\C)NCC(C)CN1CCN(C)CC1)C(C)C.I
InChIInChI=1S/C19H41N5O.HI/c1-7-25-18(16(2)3)8-9-21-19(20-5)22-14-17(4)15-24-12-10-23(6)11-13-24;/h16-18H,7-15H2,1-6H3,(H2,20,21,22);1H
InChIKeyNWPVFANIYRXKHJ-UHFFFAOYSA-N
MW483.48 g/mol
LogP2.10
Rot. Bonds10

About 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide

1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111717167) has the molecular formula C19H42IN5O and a molecular weight of 483.48 g/mol. Its IUPAC name is 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
PubChem CID111717167
Molecular FormulaC19H42IN5O
Molecular Weight483.48 g/mol
Exact Mass483.24
IUPAC Name1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
SMILESCCOC(CCN/C(=N\C)NCC(C)CN1CCN(C)CC1)C(C)C.I
InChIInChI=1S/C19H41N5O.HI/c1-7-25-18(16(2)3)8-9-21-19(20-5)22-14-17(4)15-24-12-10-23(6)11-13-24;/h16-18H,7-15H2,1-6H3,(H2,20,21,22);1H
InChIKeyNWPVFANIYRXKHJ-UHFFFAOYSA-N
XLogP2.10
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.48
LogP ≤ 52.10
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine
CID 111718484
2-methyl-1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474054
1-[(3R)-3-ethoxy-4-methylpentyl]-3-ethyl-2-methylguanidine
CID 97220766
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine;hydroiodide
CID 111718139
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111230562
1-(3-ethoxy-4-methylpentyl)-3-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111718781
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(1-propylpiperidin-4-yl)methyl]guanidine
CID 111717456
2-methyl-1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111417474
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111390743
1-(3,3-diphenylpropyl)-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 111233702
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111215020
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111608009

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide (CID 111717167) is 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide is CCOC(CCN/C(=N\C)NCC(C)CN1CCN(C)CC1)C(C)C.I.
What is the InChIKey of 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is NWPVFANIYRXKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H41N5O.HI/c1-7-25-18(16(2)3)8-9-21-19(20-5)22-14-17(4)15-24-12-10-23(6)11-13-24;/h16-18H,7-15H2,1-6H3,(H2,20,21,22);1H.
What are the key properties of 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide?
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 483.48 g/mol, XLogP of 2.10, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111717167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).