3-cyano-1-ethyl-1-[4-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-chromen-6-yl]-2-methylguanidine

C18H22N6O — CID 89046376

IUPAC3-cyano-1-ethyl-1-[4-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-chromen-6-yl]-2-methylguanidine
SMILESCCN(/C(=N/C)NC#N)c1ccc2c(c1)C(Cc1cnc[nH]1)CCO2
InChIInChI=1S/C18H22N6O/c1-3-24(18(20-2)22-11-19)15-4-5-17-16(9-15)13(6-7-25-17)8-14-10-21-12-23-14/h4-5,9-10,12-13H,3,6-8H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyLHXVBLIZGCMYCE-UHFFFAOYSA-N
MW338.42 g/mol
LogP2.40
Rot. Bonds4

About 3-cyano-1-ethyl-1-[4-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-chromen-6-yl]-2-methylguanidine

3-cyano-1-ethyl-1-[4-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-chromen-6-yl]-2-methylguanidine (PubChem CID 89046376) has the molecular formula C18H22N6O and a molecular weight of 338.42 g/mol. Its IUPAC name is 3-cyano-1-ethyl-1-[4-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-chromen-6-yl]-2-methylguanidine.

Molecular Properties

Compound Name3-cyano-1-ethyl-1-[4-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-chromen-6-yl]-2-methylguanidine
PubChem CID89046376
Molecular FormulaC18H22N6O
Molecular Weight338.42 g/mol
Exact Mass338.19
IUPAC Name3-cyano-1-ethyl-1-[4-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-chromen-6-yl]-2-methylguanidine
SMILESCCN(/C(=N/C)NC#N)c1ccc2c(c1)C(Cc1cnc[nH]1)CCO2
InChIInChI=1S/C18H22N6O/c1-3-24(18(20-2)22-11-19)15-4-5-17-16(9-15)13(6-7-25-17)8-14-10-21-12-23-14/h4-5,9-10,12-13H,3,6-8H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyLHXVBLIZGCMYCE-UHFFFAOYSA-N
XLogP2.40
TPSA89.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[4-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-chromen-6-yl]-N-propylacetamide
CID 59397394
N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-chromen-6-yl]pyridine-3-carboxamide
CID 59397409
3-methoxypropyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-chromen-6-yl]carbamate
CID 59397310
methyl N-(cyclopropylmethyl)-N-[4-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-chromen-6-yl]carbamate
CID 59397399
1-(4-fluorophenyl)-N-[4-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-chromen-6-yl]methanesulfonamide
CID 59397286
N-[4-(4,5-dihydro-1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-chromen-6-yl]-N-ethylpyridine-4-carboxamide
CID 71080204
N-[(1S,1aS,7bS)-1-(1H-imidazol-5-yl)-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-6-yl]-N-ethylpropanamide
CID 58373645
1-ethyl-1-[8-(1H-imidazol-5-ylmethyl)naphthalen-2-yl]-3-methylurea
CID 25159019
4-ethyl-3,4-dihydro-2H-chromene-6-carbonitrile
CID 67574974
5-[[(1S)-5-fluoro-2,3-dihydro-1H-inden-1-yl]methyl]-1H-imidazole
CID 58681399
2-[6-(dimethylamino)-3,4-dihydro-2H-chromen-4-yl]acetamide
CID 70287298
5-[3-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1H-inden-5-yl]pyrimidine
CID 59435380

Frequently Asked Questions

What is the IUPAC name of 3-cyano-1-ethyl-1-[4-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-chromen-6-yl]-2-methylguanidine?
The IUPAC name of 3-cyano-1-ethyl-1-[4-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-chromen-6-yl]-2-methylguanidine (CID 89046376) is 3-cyano-1-ethyl-1-[4-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-chromen-6-yl]-2-methylguanidine.
What is the SMILES notation for 3-cyano-1-ethyl-1-[4-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-chromen-6-yl]-2-methylguanidine?
The canonical SMILES for 3-cyano-1-ethyl-1-[4-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-chromen-6-yl]-2-methylguanidine is CCN(/C(=N/C)NC#N)c1ccc2c(c1)C(Cc1cnc[nH]1)CCO2.
What is the InChIKey of 3-cyano-1-ethyl-1-[4-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-chromen-6-yl]-2-methylguanidine?
The InChIKey is LHXVBLIZGCMYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O/c1-3-24(18(20-2)22-11-19)15-4-5-17-16(9-15)13(6-7-25-17)8-14-10-21-12-23-14/h4-5,9-10,12-13H,3,6-8H2,1-2H3,(H,20,22)(H,21,23).
What are the key properties of 3-cyano-1-ethyl-1-[4-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-chromen-6-yl]-2-methylguanidine?
3-cyano-1-ethyl-1-[4-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-chromen-6-yl]-2-methylguanidine has a molecular weight of 338.42 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-1-ethyl-1-[4-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-chromen-6-yl]-2-methylguanidine is sourced from PubChem (CID 89046376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).