1-(3,4-dihydro-2H-chromen-4-yl)-2-[(1-phenylpiperidin-4-yl)methyl]guanidine;hydroiodide

C22H29IN4O — CID 120662503

IUPAC1-(3,4-dihydro-2H-chromen-4-yl)-2-[(1-phenylpiperidin-4-yl)methyl]guanidine;hydroiodide
SMILESI.N/C(=N\CC1CCN(c2ccccc2)CC1)NC1CCOc2ccccc21
InChIInChI=1S/C22H28N4O.HI/c23-22(25-20-12-15-27-21-9-5-4-8-19(20)21)24-16-17-10-13-26(14-11-17)18-6-2-1-3-7-18;/h1-9,17,20H,10-16H2,(H3,23,24,25);1H
InChIKeyVKVVPGMOXVBWBI-UHFFFAOYSA-N
MW492.41 g/mol
LogP3.95
Rot. Bonds4

About 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(1-phenylpiperidin-4-yl)methyl]guanidine;hydroiodide

1-(3,4-dihydro-2H-chromen-4-yl)-2-[(1-phenylpiperidin-4-yl)methyl]guanidine;hydroiodide (PubChem CID 120662503) has the molecular formula C22H29IN4O and a molecular weight of 492.41 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(1-phenylpiperidin-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-chromen-4-yl)-2-[(1-phenylpiperidin-4-yl)methyl]guanidine;hydroiodide
PubChem CID120662503
Molecular FormulaC22H29IN4O
Molecular Weight492.41 g/mol
Exact Mass492.14
IUPAC Name1-(3,4-dihydro-2H-chromen-4-yl)-2-[(1-phenylpiperidin-4-yl)methyl]guanidine;hydroiodide
SMILESI.N/C(=N\CC1CCN(c2ccccc2)CC1)NC1CCOc2ccccc21
InChIInChI=1S/C22H28N4O.HI/c23-22(25-20-12-15-27-21-9-5-4-8-19(20)21)24-16-17-10-13-26(14-11-17)18-6-2-1-3-7-18;/h1-9,17,20H,10-16H2,(H3,23,24,25);1H
InChIKeyVKVVPGMOXVBWBI-UHFFFAOYSA-N
XLogP3.95
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.41
LogP ≤ 53.95
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

2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine
CID 111599412
2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine
CID 111599584
1-(3,4-dihydro-2H-chromen-4-yl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111598869
1-(3,4-dihydro-2H-chromen-4-yl)-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111599669
2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
CID 111600049
2-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
CID 119954374
1-(3,4-dihydro-2H-chromen-4-yl)-2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide
CID 119147279
1-(3,4-dihydro-2H-chromen-4-yl)-2-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
CID 111598897
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111598471
1-(3,4-dihydro-2H-chromen-4-yl)-2-propylguanidine;hydroiodide
CID 75418867
1-(3,4-dihydro-2H-chromen-4-yl)-2-(oxolan-2-ylmethyl)guanidine
CID 110913382
2-(2-chloroprop-2-enyl)-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
CID 119147890

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(1-phenylpiperidin-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(1-phenylpiperidin-4-yl)methyl]guanidine;hydroiodide (CID 120662503) is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(1-phenylpiperidin-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(1-phenylpiperidin-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(1-phenylpiperidin-4-yl)methyl]guanidine;hydroiodide is I.N/C(=N\CC1CCN(c2ccccc2)CC1)NC1CCOc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(1-phenylpiperidin-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is VKVVPGMOXVBWBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O.HI/c23-22(25-20-12-15-27-21-9-5-4-8-19(20)21)24-16-17-10-13-26(14-11-17)18-6-2-1-3-7-18;/h1-9,17,20H,10-16H2,(H3,23,24,25);1H.
What are the key properties of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(1-phenylpiperidin-4-yl)methyl]guanidine;hydroiodide?
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(1-phenylpiperidin-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 492.41 g/mol, XLogP of 3.95, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(1-phenylpiperidin-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 120662503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).