1-(3,4-dihydro-2H-chromen-4-yl)-2-[4-(2-methylimidazol-1-yl)butyl]guanidine

C18H25N5O — CID 111817826

IUPAC1-(3,4-dihydro-2H-chromen-4-yl)-2-[4-(2-methylimidazol-1-yl)butyl]guanidine
SMILESCc1nccn1CCCC/N=C(\N)NC1CCOc2ccccc21
InChIInChI=1S/C18H25N5O/c1-14-20-10-12-23(14)11-5-4-9-21-18(19)22-16-8-13-24-17-7-3-2-6-15(16)17/h2-3,6-7,10,12,16H,4-5,8-9,11,13H2,1H3,(H3,19,21,22)
InChIKeyYLQHFQQERMCPAJ-UHFFFAOYSA-N
MW327.43 g/mol
LogP2.40
Rot. Bonds6

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

1-(3,4-dihydro-2H-chromen-4-yl)-2-[4-(2-methylimidazol-1-yl)butyl]guanidine (PubChem CID 111817826) has the molecular formula C18H25N5O and a molecular weight of 327.43 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[4-(2-methylimidazol-1-yl)butyl]guanidine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-chromen-4-yl)-2-[4-(2-methylimidazol-1-yl)butyl]guanidine
PubChem CID111817826
Molecular FormulaC18H25N5O
Molecular Weight327.43 g/mol
Exact Mass327.21
IUPAC Name1-(3,4-dihydro-2H-chromen-4-yl)-2-[4-(2-methylimidazol-1-yl)butyl]guanidine
SMILESCc1nccn1CCCC/N=C(\N)NC1CCOc2ccccc21
InChIInChI=1S/C18H25N5O/c1-14-20-10-12-23(14)11-5-4-9-21-18(19)22-16-8-13-24-17-7-3-2-6-15(16)17/h2-3,6-7,10,12,16H,4-5,8-9,11,13H2,1H3,(H3,19,21,22)
InChIKeyYLQHFQQERMCPAJ-UHFFFAOYSA-N
XLogP2.40
TPSA77.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-pentylguanidine
CID 111597420
2-[3-(benzimidazol-1-yl)propyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine
CID 111597758
1-(3,4-dihydro-2H-chromen-4-yl)-2-(2-pyrazol-1-ylethyl)guanidine
CID 119140884
1-(3,4-dihydro-2H-chromen-4-yl)-2-propylguanidine;hydroiodide
CID 75418867
1-(3,4-dihydro-2H-chromen-4-yl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111598869
2-[2-(benzimidazol-1-yl)ethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine
CID 119140734
1-(3,4-dihydro-2H-chromen-4-yl)-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine
CID 111600156
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine
CID 111817234
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]guanidine
CID 122097428
N-[2-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 119140657
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-[3-(methanesulfonamido)propyl]guanidine;hydroiodide
CID 111598925

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[4-(2-methylimidazol-1-yl)butyl]guanidine?
The IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[4-(2-methylimidazol-1-yl)butyl]guanidine (CID 111817826) is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[4-(2-methylimidazol-1-yl)butyl]guanidine.
What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[4-(2-methylimidazol-1-yl)butyl]guanidine?
The canonical SMILES for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[4-(2-methylimidazol-1-yl)butyl]guanidine is Cc1nccn1CCCC/N=C(\N)NC1CCOc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[4-(2-methylimidazol-1-yl)butyl]guanidine?
The InChIKey is YLQHFQQERMCPAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O/c1-14-20-10-12-23(14)11-5-4-9-21-18(19)22-16-8-13-24-17-7-3-2-6-15(16)17/h2-3,6-7,10,12,16H,4-5,8-9,11,13H2,1H3,(H3,19,21,22).
What are the key properties of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[4-(2-methylimidazol-1-yl)butyl]guanidine?
1-(3,4-dihydro-2H-chromen-4-yl)-2-[4-(2-methylimidazol-1-yl)butyl]guanidine has a molecular weight of 327.43 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[4-(2-methylimidazol-1-yl)butyl]guanidine is sourced from PubChem (CID 111817826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).