1-[(2-tert-butyloxan-3-yl)methyl]-3-(1H-indol-2-ylmethyl)-2-methylguanidine

C21H32N4O — CID 111623410

IUPAC1-[(2-tert-butyloxan-3-yl)methyl]-3-(1H-indol-2-ylmethyl)-2-methylguanidine
SMILESC/N=C(/NCc1cc2ccccc2[nH]1)NCC1CCCOC1C(C)(C)C
InChIInChI=1S/C21H32N4O/c1-21(2,3)19-16(9-7-11-26-19)13-23-20(22-4)24-14-17-12-15-8-5-6-10-18(15)25-17/h5-6,8,10,12,16,19,25H,7,9,11,13-14H2,1-4H3,(H2,22,23,24)
InChIKeyGFEJWTKTOOPWNX-UHFFFAOYSA-N
MW356.51 g/mol
LogP3.67
Rot. Bonds4

About 1-[(2-tert-butyloxan-3-yl)methyl]-3-(1H-indol-2-ylmethyl)-2-methylguanidine

1-[(2-tert-butyloxan-3-yl)methyl]-3-(1H-indol-2-ylmethyl)-2-methylguanidine (PubChem CID 111623410) has the molecular formula C21H32N4O and a molecular weight of 356.51 g/mol. Its IUPAC name is 1-[(2-tert-butyloxan-3-yl)methyl]-3-(1H-indol-2-ylmethyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[(2-tert-butyloxan-3-yl)methyl]-3-(1H-indol-2-ylmethyl)-2-methylguanidine
PubChem CID111623410
Molecular FormulaC21H32N4O
Molecular Weight356.51 g/mol
Exact Mass356.26
IUPAC Name1-[(2-tert-butyloxan-3-yl)methyl]-3-(1H-indol-2-ylmethyl)-2-methylguanidine
SMILESC/N=C(/NCc1cc2ccccc2[nH]1)NCC1CCCOC1C(C)(C)C
InChIInChI=1S/C21H32N4O/c1-21(2,3)19-16(9-7-11-26-19)13-23-20(22-4)24-14-17-12-15-8-5-6-10-18(15)25-17/h5-6,8,10,12,16,19,25H,7,9,11,13-14H2,1-4H3,(H2,22,23,24)
InChIKeyGFEJWTKTOOPWNX-UHFFFAOYSA-N
XLogP3.67
TPSA61.44 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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)-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111619964
1-[(2-tert-butyloxan-3-yl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111623272
1-[(4-bromothiophen-2-yl)methyl]-3-[(2-tert-butyloxan-3-yl)methyl]-2-methylguanidine
CID 111624324
1-[(5-bromothiophen-2-yl)methyl]-3-[(2-tert-butyloxan-3-yl)methyl]-2-methylguanidine
CID 111623106
1-[(2-tert-butyloxan-3-yl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111624399
3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111624097
1-[(2-tert-butyloxan-3-yl)methyl]-3-[[3-(difluoromethoxy)phenyl]methyl]-2-methylguanidine
CID 111623978
1-(1H-indol-2-ylmethyl)-2,3-dimethylguanidine
CID 47091801
1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111623983
1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111624440
1-(1H-indol-2-ylmethyl)-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine
CID 111610242
N-[3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111622855

Frequently Asked Questions

What is the IUPAC name of 1-[(2-tert-butyloxan-3-yl)methyl]-3-(1H-indol-2-ylmethyl)-2-methylguanidine?
The IUPAC name of 1-[(2-tert-butyloxan-3-yl)methyl]-3-(1H-indol-2-ylmethyl)-2-methylguanidine (CID 111623410) is 1-[(2-tert-butyloxan-3-yl)methyl]-3-(1H-indol-2-ylmethyl)-2-methylguanidine.
What is the SMILES notation for 1-[(2-tert-butyloxan-3-yl)methyl]-3-(1H-indol-2-ylmethyl)-2-methylguanidine?
The canonical SMILES for 1-[(2-tert-butyloxan-3-yl)methyl]-3-(1H-indol-2-ylmethyl)-2-methylguanidine is C/N=C(/NCc1cc2ccccc2[nH]1)NCC1CCCOC1C(C)(C)C.
What is the InChIKey of 1-[(2-tert-butyloxan-3-yl)methyl]-3-(1H-indol-2-ylmethyl)-2-methylguanidine?
The InChIKey is GFEJWTKTOOPWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O/c1-21(2,3)19-16(9-7-11-26-19)13-23-20(22-4)24-14-17-12-15-8-5-6-10-18(15)25-17/h5-6,8,10,12,16,19,25H,7,9,11,13-14H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-[(2-tert-butyloxan-3-yl)methyl]-3-(1H-indol-2-ylmethyl)-2-methylguanidine?
1-[(2-tert-butyloxan-3-yl)methyl]-3-(1H-indol-2-ylmethyl)-2-methylguanidine has a molecular weight of 356.51 g/mol, XLogP of 3.67, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-tert-butyloxan-3-yl)methyl]-3-(1H-indol-2-ylmethyl)-2-methylguanidine is sourced from PubChem (CID 111623410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).