1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide

C22H30IN3O4 — CID 111316081

IUPAC1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CC(O)c1cc(OC)ccc1OC)NC1CCOc2ccccc21.I
InChIInChI=1S/C22H29N3O4.HI/c1-4-23-22(25-18-11-12-29-21-8-6-5-7-16(18)21)24-14-19(26)17-13-15(27-2)9-10-20(17)28-3;/h5-10,13,18-19,26H,4,11-12,14H2,1-3H3,(H2,23,24,25);1H
InChIKeyYECQPJRPCZCELS-UHFFFAOYSA-N
MW527.40 g/mol
LogP3.43
Rot. Bonds7

About 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide

1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide (PubChem CID 111316081) has the molecular formula C22H30IN3O4 and a molecular weight of 527.40 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide
PubChem CID111316081
Molecular FormulaC22H30IN3O4
Molecular Weight527.40 g/mol
Exact Mass527.13
IUPAC Name1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CC(O)c1cc(OC)ccc1OC)NC1CCOc2ccccc21.I
InChIInChI=1S/C22H29N3O4.HI/c1-4-23-22(25-18-11-12-29-21-8-6-5-7-16(18)21)24-14-19(26)17-13-15(27-2)9-10-20(17)28-3;/h5-10,13,18-19,26H,4,11-12,14H2,1-3H3,(H2,23,24,25);1H
InChIKeyYECQPJRPCZCELS-UHFFFAOYSA-N
XLogP3.43
TPSA84.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.40
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111992190
2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(3-methylcyclohexyl)guanidine;hydroiodide
CID 111991044
1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-[2-[(2-methoxyphenyl)methoxy]ethyl]guanidine;hydroiodide
CID 109402305
2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111988238
2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-propylguanidine;hydroiodide
CID 111226828
2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-(3,4-dihydro-2H-chromen-4-yl)-3-ethylguanidine
CID 111502329
2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(thian-3-yl)guanidine
CID 111997571
2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111017499
1-butyl-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide
CID 111149521
2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(2-ethylbutanoyl)piperidin-4-yl]guanidine;hydroiodide
CID 111991118
2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]guanidine
CID 111996737
1-[3-(cyclopropylmethoxy)propyl]-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide
CID 111391794

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide (CID 111316081) is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\CC(O)c1cc(OC)ccc1OC)NC1CCOc2ccccc21.I.
What is the InChIKey of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide?
The InChIKey is YECQPJRPCZCELS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4.HI/c1-4-23-22(25-18-11-12-29-21-8-6-5-7-16(18)21)24-14-19(26)17-13-15(27-2)9-10-20(17)28-3;/h5-10,13,18-19,26H,4,11-12,14H2,1-3H3,(H2,23,24,25);1H.
What are the key properties of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide?
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide has a molecular weight of 527.40 g/mol, XLogP of 3.43, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111316081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).