1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine

C20H33N5O — CID 111652674

IUPAC1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine
SMILESC/N=C(/NCCc1c[nH]c2cccc(C)c12)NCCN(C)CCCOC
InChIInChI=1S/C20H33N5O/c1-16-7-5-8-18-19(16)17(15-24-18)9-10-22-20(21-2)23-11-13-25(3)12-6-14-26-4/h5,7-8,15,24H,6,9-14H2,1-4H3,(H2,21,22,23)
InChIKeyNCQRCQQPGOOWOC-UHFFFAOYSA-N
MW359.52 g/mol
LogP2.15
Rot. Bonds10

About 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine

1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine (PubChem CID 111652674) has the molecular formula C20H33N5O and a molecular weight of 359.52 g/mol. Its IUPAC name is 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine
PubChem CID111652674
Molecular FormulaC20H33N5O
Molecular Weight359.52 g/mol
Exact Mass359.27
IUPAC Name1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine
SMILESC/N=C(/NCCc1c[nH]c2cccc(C)c12)NCCN(C)CCCOC
InChIInChI=1S/C20H33N5O/c1-16-7-5-8-18-19(16)17(15-24-18)9-10-22-20(21-2)23-11-13-25(3)12-6-14-26-4/h5,7-8,15,24H,6,9-14H2,1-4H3,(H2,21,22,23)
InChIKeyNCQRCQQPGOOWOC-UHFFFAOYSA-N
XLogP2.15
TPSA64.68 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.52
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(1H-indol-3-yl)ethyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide
CID 110996726
2-methyl-1-[2-(4-methyl-1H-indol-3-yl)ethyl]-3-pentylguanidine;hydroiodide
CID 111129462
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111607766
1-[2-(2-methoxyphenyl)ethyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine
CID 111652706
tert-butyl N-[3-[[N'-methyl-N-[2-(4-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111887478
1-[(4-fluorophenyl)methyl]-2-methyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine
CID 111233507
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine
CID 111559026
1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111400164
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine
CID 109430745
2-methyl-1-[2-(4-methyl-1H-indol-3-yl)ethyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111260288
1-[2-[2-methoxyethyl(methyl)amino]ethyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine
CID 111650910
2-methyl-1-[2-(4-methyl-1H-indol-3-yl)ethyl]-3-(1-phenylethyl)guanidine
CID 110949844

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine?
The IUPAC name of 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine (CID 111652674) is 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine.
What is the SMILES notation for 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine?
The canonical SMILES for 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine is C/N=C(/NCCc1c[nH]c2cccc(C)c12)NCCN(C)CCCOC.
What is the InChIKey of 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine?
The InChIKey is NCQRCQQPGOOWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O/c1-16-7-5-8-18-19(16)17(15-24-18)9-10-22-20(21-2)23-11-13-25(3)12-6-14-26-4/h5,7-8,15,24H,6,9-14H2,1-4H3,(H2,21,22,23).
What are the key properties of 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine?
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine has a molecular weight of 359.52 g/mol, XLogP of 2.15, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine is sourced from PubChem (CID 111652674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).