2-[(4-chlorophenyl)methyl]-3-(imidazol-1-ylmethyl)-3,4-dihydro-1H-isoquinoline

C20H20ClN3 — CID 18914346

IUPAC2-[(4-chlorophenyl)methyl]-3-(imidazol-1-ylmethyl)-3,4-dihydro-1H-isoquinoline
SMILESClc1ccc(CN2Cc3ccccc3CC2Cn2ccnc2)cc1
InChIInChI=1S/C20H20ClN3/c21-19-7-5-16(6-8-19)12-24-13-18-4-2-1-3-17(18)11-20(24)14-23-10-9-22-15-23/h1-10,15,20H,11-14H2
InChIKeyKHEVNQXAXTWNJZ-UHFFFAOYSA-N
MW337.85 g/mol
LogP4.16
Rot. Bonds4

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

2-[(4-chlorophenyl)methyl]-3-(imidazol-1-ylmethyl)-3,4-dihydro-1H-isoquinoline (PubChem CID 18914346) has the molecular formula C20H20ClN3 and a molecular weight of 337.85 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-3-(imidazol-1-ylmethyl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-3-(imidazol-1-ylmethyl)-3,4-dihydro-1H-isoquinoline
PubChem CID18914346
Molecular FormulaC20H20ClN3
Molecular Weight337.85 g/mol
Exact Mass337.13
IUPAC Name2-[(4-chlorophenyl)methyl]-3-(imidazol-1-ylmethyl)-3,4-dihydro-1H-isoquinoline
SMILESClc1ccc(CN2Cc3ccccc3CC2Cn2ccnc2)cc1
InChIInChI=1S/C20H20ClN3/c21-19-7-5-16(6-8-19)12-24-13-18-4-2-1-3-17(18)11-20(24)14-23-10-9-22-15-23/h1-10,15,20H,11-14H2
InChIKeyKHEVNQXAXTWNJZ-UHFFFAOYSA-N
XLogP4.16
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.85
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-3-(imidazol-1-ylmethyl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-3-(imidazol-1-ylmethyl)-3,4-dihydro-1H-isoquinoline (CID 18914346) is 2-[(4-chlorophenyl)methyl]-3-(imidazol-1-ylmethyl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-3-(imidazol-1-ylmethyl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-3-(imidazol-1-ylmethyl)-3,4-dihydro-1H-isoquinoline is Clc1ccc(CN2Cc3ccccc3CC2Cn2ccnc2)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-3-(imidazol-1-ylmethyl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is KHEVNQXAXTWNJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3/c21-19-7-5-16(6-8-19)12-24-13-18-4-2-1-3-17(18)11-20(24)14-23-10-9-22-15-23/h1-10,15,20H,11-14H2.
What are the key properties of 2-[(4-chlorophenyl)methyl]-3-(imidazol-1-ylmethyl)-3,4-dihydro-1H-isoquinoline?
2-[(4-chlorophenyl)methyl]-3-(imidazol-1-ylmethyl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 337.85 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-3-(imidazol-1-ylmethyl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 18914346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).