1-[(2-chlorophenyl)methyl]-3-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methylguanidine

C19H22ClN3O — CID 111835461

IUPAC1-[(2-chlorophenyl)methyl]-3-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methylguanidine
SMILESC/N=C(\NCc1ccccc1Cl)NCC1CCOc2ccccc21
InChIInChI=1S/C19H22ClN3O/c1-21-19(23-13-15-6-2-4-8-17(15)20)22-12-14-10-11-24-18-9-5-3-7-16(14)18/h2-9,14H,10-13H2,1H3,(H2,21,22,23)
InChIKeyCNAMBTRSTNKHSK-UHFFFAOYSA-N
MW343.86 g/mol
LogP3.57
Rot. Bonds4

About 1-[(2-chlorophenyl)methyl]-3-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methylguanidine

1-[(2-chlorophenyl)methyl]-3-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methylguanidine (PubChem CID 111835461) has the molecular formula C19H22ClN3O and a molecular weight of 343.86 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-3-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-3-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methylguanidine
PubChem CID111835461
Molecular FormulaC19H22ClN3O
Molecular Weight343.86 g/mol
Exact Mass343.15
IUPAC Name1-[(2-chlorophenyl)methyl]-3-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methylguanidine
SMILESC/N=C(\NCc1ccccc1Cl)NCC1CCOc2ccccc21
InChIInChI=1S/C19H22ClN3O/c1-21-19(23-13-15-6-2-4-8-17(15)20)22-12-14-10-11-24-18-9-5-3-7-16(14)18/h2-9,14H,10-13H2,1H3,(H2,21,22,23)
InChIKeyCNAMBTRSTNKHSK-UHFFFAOYSA-N
XLogP3.57
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.86
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-chlorophenyl)methyl]-3-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methylguanidine;hydroiodide
CID 111835514
1-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111547360
1-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109472093
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methylguanidine;hydroiodide
CID 111837416
N-[(2-chlorophenyl)methyl]-3,4-dihydro-2H-chromene-4-carboxamide
CID 110648124
1-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111837467
N-(3,4-dihydro-2H-chromen-4-ylmethyl)acetamide
CID 110709223
1-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111839182
1-[(2-chlorophenyl)methyl]-3-(2-cyclopropylethyl)-2-methylguanidine
CID 111604959
1-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine
CID 119156263
1-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111838146
1-[(2-chlorophenyl)methyl]-3-(2-cyclopropylethyl)-2-methylguanidine;hydroiodide
CID 111604958

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-3-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methylguanidine?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-3-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methylguanidine (CID 111835461) is 1-[(2-chlorophenyl)methyl]-3-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methylguanidine.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-3-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methylguanidine?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-3-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methylguanidine is C/N=C(\NCc1ccccc1Cl)NCC1CCOc2ccccc21.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-3-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methylguanidine?
The InChIKey is CNAMBTRSTNKHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O/c1-21-19(23-13-15-6-2-4-8-17(15)20)22-12-14-10-11-24-18-9-5-3-7-16(14)18/h2-9,14H,10-13H2,1H3,(H2,21,22,23).
What are the key properties of 1-[(2-chlorophenyl)methyl]-3-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methylguanidine?
1-[(2-chlorophenyl)methyl]-3-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methylguanidine has a molecular weight of 343.86 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-3-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methylguanidine is sourced from PubChem (CID 111835461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).