1-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine

C24H33N5O — CID 111053537

IUPAC1-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
SMILESC/N=C(\NCCN1CCOCC1)NCc1ccc(CN2CCc3ccccc32)cc1
InChIInChI=1S/C24H33N5O/c1-25-24(26-11-13-28-14-16-30-17-15-28)27-18-20-6-8-21(9-7-20)19-29-12-10-22-4-2-3-5-23(22)29/h2-9H,10-19H2,1H3,(H2,25,26,27)
InChIKeyBAZLFRGPSCYEQZ-UHFFFAOYSA-N
MW407.56 g/mol
LogP2.25
Rot. Bonds7

About 1-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine

1-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine (PubChem CID 111053537) has the molecular formula C24H33N5O and a molecular weight of 407.56 g/mol. Its IUPAC name is 1-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine.

Molecular Properties

Compound Name1-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
PubChem CID111053537
Molecular FormulaC24H33N5O
Molecular Weight407.56 g/mol
Exact Mass407.27
IUPAC Name1-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
SMILESC/N=C(\NCCN1CCOCC1)NCc1ccc(CN2CCc3ccccc32)cc1
InChIInChI=1S/C24H33N5O/c1-25-24(26-11-13-28-14-16-30-17-15-28)27-18-20-6-8-21(9-7-20)19-29-12-10-22-4-2-3-5-23(22)29/h2-9H,10-19H2,1H3,(H2,25,26,27)
InChIKeyBAZLFRGPSCYEQZ-UHFFFAOYSA-N
XLogP2.25
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 52.25
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'}

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Related Compounds

2-methyl-1-(2-morpholin-4-ylethyl)-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111036407
1-[(4-bromophenyl)methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111749839
1-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111053889
1-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111053565
2-methyl-1-(2-morpholin-4-ylethyl)-3-(naphthalen-2-ylmethyl)guanidine;hydroiodide
CID 111051711
1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111089258
2-methyl-1-(2-morpholin-4-ylethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111037415
2-methyl-1-(2-morpholin-4-ylethyl)-3-(2-phenylethyl)guanidine
CID 111022923
1-[(4-chlorophenyl)methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine
CID 111130958
2-methyl-1-[(4-morpholin-4-ylphenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416938
2-methyl-1-(2-morpholin-4-ylethyl)-3-(pyridin-3-ylmethyl)guanidine
CID 111023394
1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111053511

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine?
The IUPAC name of 1-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine (CID 111053537) is 1-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine.
What is the SMILES notation for 1-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine?
The canonical SMILES for 1-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine is C/N=C(\NCCN1CCOCC1)NCc1ccc(CN2CCc3ccccc32)cc1.
What is the InChIKey of 1-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine?
The InChIKey is BAZLFRGPSCYEQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O/c1-25-24(26-11-13-28-14-16-30-17-15-28)27-18-20-6-8-21(9-7-20)19-29-12-10-22-4-2-3-5-23(22)29/h2-9H,10-19H2,1H3,(H2,25,26,27).
What are the key properties of 1-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine?
1-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine has a molecular weight of 407.56 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine is sourced from PubChem (CID 111053537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).