2-methyl-1-[(4-morpholin-4-ylphenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide

C20H34IN5O — CID 111416938

IUPAC2-methyl-1-[(4-morpholin-4-ylphenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCN1CCCCC1)NCc1ccc(N2CCOCC2)cc1.I
InChIInChI=1S/C20H33N5O.HI/c1-21-20(22-9-12-24-10-3-2-4-11-24)23-17-18-5-7-19(8-6-18)25-13-15-26-16-14-25;/h5-8H,2-4,9-17H2,1H3,(H2,21,22,23);1H
InChIKeyKBHHQLUWFSPGCH-UHFFFAOYSA-N
MW487.43 g/mol
LogP2.29
Rot. Bonds6

About 2-methyl-1-[(4-morpholin-4-ylphenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide

2-methyl-1-[(4-morpholin-4-ylphenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide (PubChem CID 111416938) has the molecular formula C20H34IN5O and a molecular weight of 487.43 g/mol. Its IUPAC name is 2-methyl-1-[(4-morpholin-4-ylphenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(4-morpholin-4-ylphenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
PubChem CID111416938
Molecular FormulaC20H34IN5O
Molecular Weight487.43 g/mol
Exact Mass487.18
IUPAC Name2-methyl-1-[(4-morpholin-4-ylphenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCN1CCCCC1)NCc1ccc(N2CCOCC2)cc1.I
InChIInChI=1S/C20H33N5O.HI/c1-21-20(22-9-12-24-10-3-2-4-11-24)23-17-18-5-7-19(8-6-18)25-13-15-26-16-14-25;/h5-8H,2-4,9-17H2,1H3,(H2,21,22,23);1H
InChIKeyKBHHQLUWFSPGCH-UHFFFAOYSA-N
XLogP2.29
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.43
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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

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
2-methyl-1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111411698
2-methyl-1-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416322
1-[(4-methoxyphenyl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111181694
1-ethyl-2-[(4-morpholin-4-ylphenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111415088
2-methyl-1-(2-morpholin-4-ylethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111037415
1-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111053889
2-methyl-1-[(1-methylpyrrol-3-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111967974
1-(2,3-dihydro-1H-inden-5-ylmethyl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111415458
2-methyl-1-[(4-morpholin-4-ylphenyl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111373590
tert-butyl N-[2-[[N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111883570

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(4-morpholin-4-ylphenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(4-morpholin-4-ylphenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide (CID 111416938) is 2-methyl-1-[(4-morpholin-4-ylphenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(4-morpholin-4-ylphenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(4-morpholin-4-ylphenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide is C/N=C(\NCCN1CCCCC1)NCc1ccc(N2CCOCC2)cc1.I.
What is the InChIKey of 2-methyl-1-[(4-morpholin-4-ylphenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide?
The InChIKey is KBHHQLUWFSPGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O.HI/c1-21-20(22-9-12-24-10-3-2-4-11-24)23-17-18-5-7-19(8-6-18)25-13-15-26-16-14-25;/h5-8H,2-4,9-17H2,1H3,(H2,21,22,23);1H.
What are the key properties of 2-methyl-1-[(4-morpholin-4-ylphenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide?
2-methyl-1-[(4-morpholin-4-ylphenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide has a molecular weight of 487.43 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(4-morpholin-4-ylphenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111416938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).