2-[[4-(N,N-dimethylcarbamimidoyl)phenyl]methylamino]-N-[5-(iodomethyl)-2-pyridinyl]-5-methoxybenzamide

C24H26IN5O2 — CID 89387226

IUPAC2-[[4-(N,N-dimethylcarbamimidoyl)phenyl]methylamino]-N-[5-(iodomethyl)-2-pyridinyl]-5-methoxybenzamide
SMILES[H]/N=C(/c1ccc(CNc2ccc(OC)cc2C(=O)Nc2ccc(CI)cn2)cc1)N(C)C
InChIInChI=1S/C24H26IN5O2/c1-30(2)23(26)18-7-4-16(5-8-18)14-27-21-10-9-19(32-3)12-20(21)24(31)29-22-11-6-17(13-25)15-28-22/h4-12,15,26-27H,13-14H2,1-3H3,(H,28,29,31)/b26-23-
InChIKeyQWNFJVJFSAFZBU-RWEWTDSWSA-N
MW543.41 g/mol
LogP4.78
Rot. Bonds8

About 2-[[4-(N,N-dimethylcarbamimidoyl)phenyl]methylamino]-N-[5-(iodomethyl)-2-pyridinyl]-5-methoxybenzamide

2-[[4-(N,N-dimethylcarbamimidoyl)phenyl]methylamino]-N-[5-(iodomethyl)-2-pyridinyl]-5-methoxybenzamide (PubChem CID 89387226) has the molecular formula C24H26IN5O2 and a molecular weight of 543.41 g/mol. Its IUPAC name is 2-[[4-(N,N-dimethylcarbamimidoyl)phenyl]methylamino]-N-[5-(iodomethyl)-2-pyridinyl]-5-methoxybenzamide.

Molecular Properties

Compound Name2-[[4-(N,N-dimethylcarbamimidoyl)phenyl]methylamino]-N-[5-(iodomethyl)-2-pyridinyl]-5-methoxybenzamide
PubChem CID89387226
Molecular FormulaC24H26IN5O2
Molecular Weight543.41 g/mol
Exact Mass543.11
IUPAC Name2-[[4-(N,N-dimethylcarbamimidoyl)phenyl]methylamino]-N-[5-(iodomethyl)-2-pyridinyl]-5-methoxybenzamide
SMILES[H]/N=C(/c1ccc(CNc2ccc(OC)cc2C(=O)Nc2ccc(CI)cn2)cc1)N(C)C
InChIInChI=1S/C24H26IN5O2/c1-30(2)23(26)18-7-4-16(5-8-18)14-27-21-10-9-19(32-3)12-20(21)24(31)29-22-11-6-17(13-25)15-28-22/h4-12,15,26-27H,13-14H2,1-3H3,(H,28,29,31)/b26-23-
InChIKeyQWNFJVJFSAFZBU-RWEWTDSWSA-N
XLogP4.78
TPSA90.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.41
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)phenyl]methylamino]-5-methoxybenzamide;N-(5-chloro-2-pyridinyl)-5-methoxy-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]methylamino]benzamide
CID 161008660
N-(5-chloro-2-pyridinyl)-5-methoxy-2-[[4-(pyrrolidine-1-carboximidoyl)phenyl]methylamino]benzamide
CID 18728185
N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-methoxybenzamide;(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexanoic acid
CID 16718249
N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-[2-(octylamino)-2-oxoethoxy]benzamide
CID 157411436
N-(5-chloro-2-pyridinyl)-2-[(4-ethanimidoylphenyl)methylamino]-5-methylbenzamide
CID 59089759
2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-pentoxy-N-pyridin-2-ylbenzamide
CID 90265466
N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-methylbenzamide
CID 18728123
lithium;N-(5-chloro-2-pyridinyl)-2-[(4-cyanobenzoyl)amino]-5-methoxybenzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-methoxybenzamide;dimethylazanide;oxolane;hydrochloride;hydrofluoride;hydroiodide
CID 162199745
methyl 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]phenyl]sulfanylacetate
CID 21021794
N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-[2-oxo-2-(8-oxodecylamino)ethoxy]benzamide
CID 147045425
N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-[2-oxo-2-[6-(2,2,4-trimethylpentanoylamino)hexylamino]ethoxy]benzamide
CID 129106452
2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-[2-oxo-2-(8-oxodecylamino)ethoxy]-N-pyridin-2-ylbenzamide
CID 157486493

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(N,N-dimethylcarbamimidoyl)phenyl]methylamino]-N-[5-(iodomethyl)-2-pyridinyl]-5-methoxybenzamide?
The IUPAC name of 2-[[4-(N,N-dimethylcarbamimidoyl)phenyl]methylamino]-N-[5-(iodomethyl)-2-pyridinyl]-5-methoxybenzamide (CID 89387226) is 2-[[4-(N,N-dimethylcarbamimidoyl)phenyl]methylamino]-N-[5-(iodomethyl)-2-pyridinyl]-5-methoxybenzamide.
What is the SMILES notation for 2-[[4-(N,N-dimethylcarbamimidoyl)phenyl]methylamino]-N-[5-(iodomethyl)-2-pyridinyl]-5-methoxybenzamide?
The canonical SMILES for 2-[[4-(N,N-dimethylcarbamimidoyl)phenyl]methylamino]-N-[5-(iodomethyl)-2-pyridinyl]-5-methoxybenzamide is [H]/N=C(/c1ccc(CNc2ccc(OC)cc2C(=O)Nc2ccc(CI)cn2)cc1)N(C)C.
What is the InChIKey of 2-[[4-(N,N-dimethylcarbamimidoyl)phenyl]methylamino]-N-[5-(iodomethyl)-2-pyridinyl]-5-methoxybenzamide?
The InChIKey is QWNFJVJFSAFZBU-RWEWTDSWSA-N. The full InChI is InChI=1S/C24H26IN5O2/c1-30(2)23(26)18-7-4-16(5-8-18)14-27-21-10-9-19(32-3)12-20(21)24(31)29-22-11-6-17(13-25)15-28-22/h4-12,15,26-27H,13-14H2,1-3H3,(H,28,29,31)/b26-23-.
What are the key properties of 2-[[4-(N,N-dimethylcarbamimidoyl)phenyl]methylamino]-N-[5-(iodomethyl)-2-pyridinyl]-5-methoxybenzamide?
2-[[4-(N,N-dimethylcarbamimidoyl)phenyl]methylamino]-N-[5-(iodomethyl)-2-pyridinyl]-5-methoxybenzamide has a molecular weight of 543.41 g/mol, XLogP of 4.78, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(N,N-dimethylcarbamimidoyl)phenyl]methylamino]-N-[5-(iodomethyl)-2-pyridinyl]-5-methoxybenzamide is sourced from PubChem (CID 89387226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).