1-(1H-indol-2-ylmethyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine

C20H30N4O2 — CID 111644506

IUPAC1-(1H-indol-2-ylmethyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
SMILESC/N=C(\NCCCOCC1CCOCC1)NCc1cc2ccccc2[nH]1
InChIInChI=1S/C20H30N4O2/c1-21-20(22-9-4-10-26-15-16-7-11-25-12-8-16)23-14-18-13-17-5-2-3-6-19(17)24-18/h2-3,5-6,13,16,24H,4,7-12,14-15H2,1H3,(H2,21,22,23)
InChIKeyKRSZTOYKNDFKNI-UHFFFAOYSA-N
MW358.49 g/mol
LogP2.67
Rot. Bonds8

About 1-(1H-indol-2-ylmethyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine

1-(1H-indol-2-ylmethyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine (PubChem CID 111644506) has the molecular formula C20H30N4O2 and a molecular weight of 358.49 g/mol. Its IUPAC name is 1-(1H-indol-2-ylmethyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine.

Molecular Properties

Compound Name1-(1H-indol-2-ylmethyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
PubChem CID111644506
Molecular FormulaC20H30N4O2
Molecular Weight358.49 g/mol
Exact Mass358.24
IUPAC Name1-(1H-indol-2-ylmethyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
SMILESC/N=C(\NCCCOCC1CCOCC1)NCc1cc2ccccc2[nH]1
InChIInChI=1S/C20H30N4O2/c1-21-20(22-9-4-10-26-15-16-7-11-25-12-8-16)23-14-18-13-17-5-2-3-6-19(17)24-18/h2-3,5-6,13,16,24H,4,7-12,14-15H2,1H3,(H2,21,22,23)
InChIKeyKRSZTOYKNDFKNI-UHFFFAOYSA-N
XLogP2.67
TPSA70.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 52.67
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-(1H-indol-2-ylmethyl)-3-(3-methoxypropyl)-2-methylguanidine
CID 110974245
1-[(2-chlorophenyl)methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642860
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-(2-phenoxyethyl)guanidine
CID 111644452
1-[(2-fluorophenyl)methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644103
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-(5-phenylpentyl)guanidine;hydroiodide
CID 111642363
1-(1H-indol-2-ylmethyl)-2-methyl-3-pentylguanidine
CID 111130538
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111644451
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111643343
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine
CID 111642322
2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111641861
1-[(4-tert-butylphenyl)methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644017
2-methyl-1-[(6-methyl-2-pyridinyl)methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111642881

Frequently Asked Questions

What is the IUPAC name of 1-(1H-indol-2-ylmethyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine?
The IUPAC name of 1-(1H-indol-2-ylmethyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine (CID 111644506) is 1-(1H-indol-2-ylmethyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine.
What is the SMILES notation for 1-(1H-indol-2-ylmethyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine?
The canonical SMILES for 1-(1H-indol-2-ylmethyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine is C/N=C(\NCCCOCC1CCOCC1)NCc1cc2ccccc2[nH]1.
What is the InChIKey of 1-(1H-indol-2-ylmethyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine?
The InChIKey is KRSZTOYKNDFKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O2/c1-21-20(22-9-4-10-26-15-16-7-11-25-12-8-16)23-14-18-13-17-5-2-3-6-19(17)24-18/h2-3,5-6,13,16,24H,4,7-12,14-15H2,1H3,(H2,21,22,23).
What are the key properties of 1-(1H-indol-2-ylmethyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine?
1-(1H-indol-2-ylmethyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine has a molecular weight of 358.49 g/mol, XLogP of 2.67, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indol-2-ylmethyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine is sourced from PubChem (CID 111644506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).