N-[(2-bromophenyl)methyl]-2-propanoyl-3,4-dihydro-1H-isoquinoline-1-carboxamide

C20H21BrN2O2 — CID 71838171

IUPACN-[(2-bromophenyl)methyl]-2-propanoyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESCCC(=O)N1CCc2ccccc2C1C(=O)NCc1ccccc1Br
InChIInChI=1S/C20H21BrN2O2/c1-2-18(24)23-12-11-14-7-3-5-9-16(14)19(23)20(25)22-13-15-8-4-6-10-17(15)21/h3-10,19H,2,11-13H2,1H3,(H,22,25)
InChIKeyPUGWUTZGRBLCTP-UHFFFAOYSA-N
MW401.30 g/mol
LogP3.60
Rot. Bonds4

About N-[(2-bromophenyl)methyl]-2-propanoyl-3,4-dihydro-1H-isoquinoline-1-carboxamide

N-[(2-bromophenyl)methyl]-2-propanoyl-3,4-dihydro-1H-isoquinoline-1-carboxamide (PubChem CID 71838171) has the molecular formula C20H21BrN2O2 and a molecular weight of 401.30 g/mol. Its IUPAC name is N-[(2-bromophenyl)methyl]-2-propanoyl-3,4-dihydro-1H-isoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-[(2-bromophenyl)methyl]-2-propanoyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
PubChem CID71838171
Molecular FormulaC20H21BrN2O2
Molecular Weight401.30 g/mol
Exact Mass400.08
IUPAC NameN-[(2-bromophenyl)methyl]-2-propanoyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESCCC(=O)N1CCc2ccccc2C1C(=O)NCc1ccccc1Br
InChIInChI=1S/C20H21BrN2O2/c1-2-18(24)23-12-11-14-7-3-5-9-16(14)19(23)20(25)22-13-15-8-4-6-10-17(15)21/h3-10,19H,2,11-13H2,1H3,(H,22,25)
InChIKeyPUGWUTZGRBLCTP-UHFFFAOYSA-N
XLogP3.60
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.30
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(2-bromophenyl)methyl]-2-propanoyl-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The IUPAC name of N-[(2-bromophenyl)methyl]-2-propanoyl-3,4-dihydro-1H-isoquinoline-1-carboxamide (CID 71838171) is N-[(2-bromophenyl)methyl]-2-propanoyl-3,4-dihydro-1H-isoquinoline-1-carboxamide.
What is the SMILES notation for N-[(2-bromophenyl)methyl]-2-propanoyl-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The canonical SMILES for N-[(2-bromophenyl)methyl]-2-propanoyl-3,4-dihydro-1H-isoquinoline-1-carboxamide is CCC(=O)N1CCc2ccccc2C1C(=O)NCc1ccccc1Br.
What is the InChIKey of N-[(2-bromophenyl)methyl]-2-propanoyl-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The InChIKey is PUGWUTZGRBLCTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O2/c1-2-18(24)23-12-11-14-7-3-5-9-16(14)19(23)20(25)22-13-15-8-4-6-10-17(15)21/h3-10,19H,2,11-13H2,1H3,(H,22,25).
What are the key properties of N-[(2-bromophenyl)methyl]-2-propanoyl-3,4-dihydro-1H-isoquinoline-1-carboxamide?
N-[(2-bromophenyl)methyl]-2-propanoyl-3,4-dihydro-1H-isoquinoline-1-carboxamide has a molecular weight of 401.30 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromophenyl)methyl]-2-propanoyl-3,4-dihydro-1H-isoquinoline-1-carboxamide is sourced from PubChem (CID 71838171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).