2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide

C25H35IN4O — CID 111375606

IUPAC2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccccc1CN1CCOCC1)NCC1(c2ccccc2)CCC1.I
InChIInChI=1S/C25H34N4O.HI/c1-26-24(28-20-25(12-7-13-25)23-10-3-2-4-11-23)27-18-21-8-5-6-9-22(21)19-29-14-16-30-17-15-29;/h2-6,8-11H,7,12-20H2,1H3,(H2,26,27,28);1H
InChIKeyWDJRVIQCLUJBNM-UHFFFAOYSA-N
MW534.49 g/mol
LogP3.92
Rot. Bonds7

About 2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide

2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide (PubChem CID 111375606) has the molecular formula C25H35IN4O and a molecular weight of 534.49 g/mol. Its IUPAC name is 2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
PubChem CID111375606
Molecular FormulaC25H35IN4O
Molecular Weight534.49 g/mol
Exact Mass534.19
IUPAC Name2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccccc1CN1CCOCC1)NCC1(c2ccccc2)CCC1.I
InChIInChI=1S/C25H34N4O.HI/c1-26-24(28-20-25(12-7-13-25)23-10-3-2-4-11-23)27-18-21-8-5-6-9-22(21)19-29-14-16-30-17-15-29;/h2-6,8-11H,7,12-20H2,1H3,(H2,26,27,28);1H
InChIKeyWDJRVIQCLUJBNM-UHFFFAOYSA-N
XLogP3.92
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.49
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111374360
2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111375355
2-methyl-1-[(4-phenyloxan-4-yl)methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111394316
2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine
CID 111839301
1-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111786313
2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111518197
2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-propylguanidine
CID 111227021
2-methyl-1-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide
CID 111852595
2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111855636
1-(3-anilinopropyl)-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111374094
2-methyl-1-[(4-phenyloxan-4-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416666
2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110982336

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide (CID 111375606) is 2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide is C/N=C(/NCc1ccccc1CN1CCOCC1)NCC1(c2ccccc2)CCC1.I.
What is the InChIKey of 2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide?
The InChIKey is WDJRVIQCLUJBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O.HI/c1-26-24(28-20-25(12-7-13-25)23-10-3-2-4-11-23)27-18-21-8-5-6-9-22(21)19-29-14-16-30-17-15-29;/h2-6,8-11H,7,12-20H2,1H3,(H2,26,27,28);1H.
What are the key properties of 2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide?
2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide has a molecular weight of 534.49 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111375606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).