2-[2-(4-butoxyphenyl)ethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine

C22H29N3O2 — CID 111598438

IUPAC2-[2-(4-butoxyphenyl)ethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine
SMILESCCCCOc1ccc(CC/N=C(\N)NC2CCOc3ccccc32)cc1
InChIInChI=1S/C22H29N3O2/c1-2-3-15-26-18-10-8-17(9-11-18)12-14-24-22(23)25-20-13-16-27-21-7-5-4-6-19(20)21/h4-11,20H,2-3,12-16H2,1H3,(H3,23,24,25)
InChIKeyKBFWKXVPGDSHJI-UHFFFAOYSA-N
MW367.49 g/mol
LogP3.84
Rot. Bonds8

About 2-[2-(4-butoxyphenyl)ethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine

2-[2-(4-butoxyphenyl)ethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine (PubChem CID 111598438) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is 2-[2-(4-butoxyphenyl)ethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine.

Molecular Properties

Compound Name2-[2-(4-butoxyphenyl)ethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine
PubChem CID111598438
Molecular FormulaC22H29N3O2
Molecular Weight367.49 g/mol
Exact Mass367.23
IUPAC Name2-[2-(4-butoxyphenyl)ethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine
SMILESCCCCOc1ccc(CC/N=C(\N)NC2CCOc3ccccc32)cc1
InChIInChI=1S/C22H29N3O2/c1-2-3-15-26-18-10-8-17(9-11-18)12-14-24-22(23)25-20-13-16-27-21-7-5-4-6-19(20)21/h4-11,20H,2-3,12-16H2,1H3,(H3,23,24,25)
InChIKeyKBFWKXVPGDSHJI-UHFFFAOYSA-N
XLogP3.84
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-[4-(2-methylpropoxy)phenyl]ethyl]guanidine;hydroiodide
CID 111806285
1-(3,4-dihydro-2H-chromen-4-yl)-2-pentylguanidine
CID 111597420
1-(3,4-dihydro-2H-chromen-4-yl)-2-propylguanidine;hydroiodide
CID 75418867
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-nitrophenyl)ethyl]guanidine
CID 119140918
4-butoxy-N-(3,4-dihydro-2H-chromen-4-yl)benzamide
CID 46655099
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111597853
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]guanidine
CID 122097428
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine
CID 119148401
1-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111598073
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(2-methoxyethoxy)ethyl]guanidine
CID 111599164
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine
CID 111817234
3-[2-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]ethyl]benzamide
CID 119141008

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-butoxyphenyl)ethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine?
The IUPAC name of 2-[2-(4-butoxyphenyl)ethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine (CID 111598438) is 2-[2-(4-butoxyphenyl)ethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine.
What is the SMILES notation for 2-[2-(4-butoxyphenyl)ethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine?
The canonical SMILES for 2-[2-(4-butoxyphenyl)ethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine is CCCCOc1ccc(CC/N=C(\N)NC2CCOc3ccccc32)cc1.
What is the InChIKey of 2-[2-(4-butoxyphenyl)ethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine?
The InChIKey is KBFWKXVPGDSHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2/c1-2-3-15-26-18-10-8-17(9-11-18)12-14-24-22(23)25-20-13-16-27-21-7-5-4-6-19(20)21/h4-11,20H,2-3,12-16H2,1H3,(H3,23,24,25).
What are the key properties of 2-[2-(4-butoxyphenyl)ethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine?
2-[2-(4-butoxyphenyl)ethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine has a molecular weight of 367.49 g/mol, XLogP of 3.84, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-butoxyphenyl)ethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine is sourced from PubChem (CID 111598438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).