N-butan-2-yl-1-(2-iodophenyl)-N-methylisoquinoline-3-carboxamide

C21H21IN2O — CID 15294055

IUPACN-butan-2-yl-1-(2-iodophenyl)-N-methylisoquinoline-3-carboxamide
SMILESCCC(C)N(C)C(=O)c1cc2ccccc2c(-c2ccccc2I)n1
InChIInChI=1S/C21H21IN2O/c1-4-14(2)24(3)21(25)19-13-15-9-5-6-10-16(15)20(23-19)17-11-7-8-12-18(17)22/h5-14H,4H2,1-3H3
InChIKeyPYUYMBOKENEYDV-UHFFFAOYSA-N
MW444.32 g/mol
LogP5.38
Rot. Bonds4

About N-butan-2-yl-1-(2-iodophenyl)-N-methylisoquinoline-3-carboxamide

N-butan-2-yl-1-(2-iodophenyl)-N-methylisoquinoline-3-carboxamide (PubChem CID 15294055) has the molecular formula C21H21IN2O and a molecular weight of 444.32 g/mol. Its IUPAC name is N-butan-2-yl-1-(2-iodophenyl)-N-methylisoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-butan-2-yl-1-(2-iodophenyl)-N-methylisoquinoline-3-carboxamide
PubChem CID15294055
Molecular FormulaC21H21IN2O
Molecular Weight444.32 g/mol
Exact Mass444.07
IUPAC NameN-butan-2-yl-1-(2-iodophenyl)-N-methylisoquinoline-3-carboxamide
SMILESCCC(C)N(C)C(=O)c1cc2ccccc2c(-c2ccccc2I)n1
InChIInChI=1S/C21H21IN2O/c1-4-14(2)24(3)21(25)19-13-15-9-5-6-10-16(15)20(23-19)17-11-7-8-12-18(17)22/h5-14H,4H2,1-3H3
InChIKeyPYUYMBOKENEYDV-UHFFFAOYSA-N
XLogP5.38
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.32
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-1-(2-iodophenyl)-N-methylisoquinoline-3-carboxamide?
The IUPAC name of N-butan-2-yl-1-(2-iodophenyl)-N-methylisoquinoline-3-carboxamide (CID 15294055) is N-butan-2-yl-1-(2-iodophenyl)-N-methylisoquinoline-3-carboxamide.
What is the SMILES notation for N-butan-2-yl-1-(2-iodophenyl)-N-methylisoquinoline-3-carboxamide?
The canonical SMILES for N-butan-2-yl-1-(2-iodophenyl)-N-methylisoquinoline-3-carboxamide is CCC(C)N(C)C(=O)c1cc2ccccc2c(-c2ccccc2I)n1.
What is the InChIKey of N-butan-2-yl-1-(2-iodophenyl)-N-methylisoquinoline-3-carboxamide?
The InChIKey is PYUYMBOKENEYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21IN2O/c1-4-14(2)24(3)21(25)19-13-15-9-5-6-10-16(15)20(23-19)17-11-7-8-12-18(17)22/h5-14H,4H2,1-3H3.
What are the key properties of N-butan-2-yl-1-(2-iodophenyl)-N-methylisoquinoline-3-carboxamide?
N-butan-2-yl-1-(2-iodophenyl)-N-methylisoquinoline-3-carboxamide has a molecular weight of 444.32 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-1-(2-iodophenyl)-N-methylisoquinoline-3-carboxamide is sourced from PubChem (CID 15294055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).