N-[N'-[(3-iodophenyl)methyl]carbamimidoyl]-1-(111C)methyl-4H-quinoline-3-carboxamide

C19H19IN4O — CID 46180756

IUPACN-[N'-[(3-iodophenyl)methyl]carbamimidoyl]-1-(111C)methyl-4H-quinoline-3-carboxamide
SMILES[11CH3]N1C=C(C(=O)N/C(N)=N/Cc2cccc(I)c2)Cc2ccccc21
InChIInChI=1S/C19H19IN4O/c1-24-12-15(10-14-6-2-3-8-17(14)24)18(25)23-19(21)22-11-13-5-4-7-16(20)9-13/h2-9,12H,10-11H2,1H3,(H3,21,22,23,25)/i1-1
InChIKeyBLYADHAZSHFSMF-BJUDXGSMSA-N
MW445.29 g/mol
LogP2.80
Rot. Bonds3

About N-[N'-[(3-iodophenyl)methyl]carbamimidoyl]-1-(111C)methyl-4H-quinoline-3-carboxamide

N-[N'-[(3-iodophenyl)methyl]carbamimidoyl]-1-(111C)methyl-4H-quinoline-3-carboxamide (PubChem CID 46180756) has the molecular formula C19H19IN4O and a molecular weight of 445.29 g/mol. Its IUPAC name is N-[N'-[(3-iodophenyl)methyl]carbamimidoyl]-1-(111C)methyl-4H-quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[N'-[(3-iodophenyl)methyl]carbamimidoyl]-1-(111C)methyl-4H-quinoline-3-carboxamide
PubChem CID46180756
Molecular FormulaC19H19IN4O
Molecular Weight445.29 g/mol
Exact Mass445.07
IUPAC NameN-[N'-[(3-iodophenyl)methyl]carbamimidoyl]-1-(111C)methyl-4H-quinoline-3-carboxamide
SMILES[11CH3]N1C=C(C(=O)N/C(N)=N/Cc2cccc(I)c2)Cc2ccccc21
InChIInChI=1S/C19H19IN4O/c1-24-12-15(10-14-6-2-3-8-17(14)24)18(25)23-19(21)22-11-13-5-4-7-16(20)9-13/h2-9,12H,10-11H2,1H3,(H3,21,22,23,25)/i1-1
InChIKeyBLYADHAZSHFSMF-BJUDXGSMSA-N
XLogP2.80
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.29
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[N'-[(3-iodophenyl)methyl]carbamimidoyl]-1-(111C)methyl-4H-quinoline-3-carboxamide?
The IUPAC name of N-[N'-[(3-iodophenyl)methyl]carbamimidoyl]-1-(111C)methyl-4H-quinoline-3-carboxamide (CID 46180756) is N-[N'-[(3-iodophenyl)methyl]carbamimidoyl]-1-(111C)methyl-4H-quinoline-3-carboxamide.
What is the SMILES notation for N-[N'-[(3-iodophenyl)methyl]carbamimidoyl]-1-(111C)methyl-4H-quinoline-3-carboxamide?
The canonical SMILES for N-[N'-[(3-iodophenyl)methyl]carbamimidoyl]-1-(111C)methyl-4H-quinoline-3-carboxamide is [11CH3]N1C=C(C(=O)N/C(N)=N/Cc2cccc(I)c2)Cc2ccccc21.
What is the InChIKey of N-[N'-[(3-iodophenyl)methyl]carbamimidoyl]-1-(111C)methyl-4H-quinoline-3-carboxamide?
The InChIKey is BLYADHAZSHFSMF-BJUDXGSMSA-N. The full InChI is InChI=1S/C19H19IN4O/c1-24-12-15(10-14-6-2-3-8-17(14)24)18(25)23-19(21)22-11-13-5-4-7-16(20)9-13/h2-9,12H,10-11H2,1H3,(H3,21,22,23,25)/i1-1.
What are the key properties of N-[N'-[(3-iodophenyl)methyl]carbamimidoyl]-1-(111C)methyl-4H-quinoline-3-carboxamide?
N-[N'-[(3-iodophenyl)methyl]carbamimidoyl]-1-(111C)methyl-4H-quinoline-3-carboxamide has a molecular weight of 445.29 g/mol, XLogP of 2.80, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-[(3-iodophenyl)methyl]carbamimidoyl]-1-(111C)methyl-4H-quinoline-3-carboxamide is sourced from PubChem (CID 46180756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).