2-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]-5-(iodomethyl)-N-[4-(iodomethyl)phenyl]-3-methoxybenzamide

C26H25FI2N4O3 — CID 89387222

IUPAC2-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]-5-(iodomethyl)-N-[4-(iodomethyl)phenyl]-3-methoxybenzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2c(OC)cc(CI)cc2C(=O)Nc2ccc(CI)cc2)c(F)c1)N(C)C
InChIInChI=1S/C26H25FI2N4O3/c1-33(2)24(30)17-6-9-19(21(27)12-17)25(34)32-23-20(10-16(14-29)11-22(23)36-3)26(35)31-18-7-4-15(13-28)5-8-18/h4-12,30H,13-14H2,1-3H3,(H,31,35)(H,32,34)/b30-24-
InChIKeyZLNYFAKGVAMVSN-KRUMMXJUSA-N
MW714.32 g/mol
LogP6.10
Rot. Bonds8

About 2-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]-5-(iodomethyl)-N-[4-(iodomethyl)phenyl]-3-methoxybenzamide

2-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]-5-(iodomethyl)-N-[4-(iodomethyl)phenyl]-3-methoxybenzamide (PubChem CID 89387222) has the molecular formula C26H25FI2N4O3 and a molecular weight of 714.32 g/mol. Its IUPAC name is 2-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]-5-(iodomethyl)-N-[4-(iodomethyl)phenyl]-3-methoxybenzamide.

Molecular Properties

Compound Name2-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]-5-(iodomethyl)-N-[4-(iodomethyl)phenyl]-3-methoxybenzamide
PubChem CID89387222
Molecular FormulaC26H25FI2N4O3
Molecular Weight714.32 g/mol
Exact Mass714.00
IUPAC Name2-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]-5-(iodomethyl)-N-[4-(iodomethyl)phenyl]-3-methoxybenzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2c(OC)cc(CI)cc2C(=O)Nc2ccc(CI)cc2)c(F)c1)N(C)C
InChIInChI=1S/C26H25FI2N4O3/c1-33(2)24(30)17-6-9-19(21(27)12-17)25(34)32-23-20(10-16(14-29)11-22(23)36-3)26(35)31-18-7-4-15(13-28)5-8-18/h4-12,30H,13-14H2,1-3H3,(H,31,35)(H,32,34)/b30-24-
InChIKeyZLNYFAKGVAMVSN-KRUMMXJUSA-N
XLogP6.10
TPSA94.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.32
LogP ≤ 56.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

5-chloro-2-[[4-[N-[2-(dimethylamino)ethyl]-N-methylcarbamimidoyl]-2-fluorobenzoyl]amino]-N-(4-ethynylphenyl)-3-methoxybenzamide
CID 59020824
4-(N,N-dimethylcarbamimidoyl)-2-fluoro-N-[2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
CID 142175164
4-(N,N-dimethylcarbamimidoyl)-N-[2-[(4-ethynylphenyl)carbamoyl]phenyl]-2-fluorobenzamide
CID 142175200
2-[[4-(N-ethyl-N-methylcarbamimidoyl)benzoyl]amino]-5-ethynyl-N-(4-ethynylphenyl)-3-methoxybenzamide
CID 59020941
2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-N-(4-ethynylphenyl)-3-methoxybenzamide
CID 59020955
N-[4-(bromomethyl)phenyl]-2-fluoro-4-methoxybenzamide
CID 102885234
N-(4-acetylphenyl)-5-ethyl-2-methoxybenzamide
CID 110762005
3,4-dimethoxy-N,N-dimethylbenzenecarboximidamide
CID 63181250
2-amino-N-(4-bromophenyl)-5-chloro-3-methoxybenzamide;2-amino-N-(4-bromophenyl)-3-methoxybenzamide;2-amino-5-chloro-3-methoxy-N-[4-(2-trimethylsilylethynyl)phenyl]benzamide;4-bromoaniline;N-(4-bromophenyl)-3-methoxy-2-nitrobenzamide;5-chloro-2-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]-N-(4-ethynylphenyl)-3-methoxybenzamide;5-chloro-N-(4-ethynylphenyl)-2-[(2-fluoro-4-isocyanobenzoyl)amino]-3-methoxybenzamide;5-chloro-2-[(2-fluoro-4-isocyanobenzoyl)amino]-3-methoxy-N-[4-(2-trimethylsilylethynyl)phenyl]benzamide;3-methoxy-2-nitrobenzoic acid
CID 162012224
N-[2-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide
CID 10206282
5-chloro-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-N-(5-ethynyl-2-pyridinyl)-3-methoxybenzamide;ethane
CID 142175077
2,4-difluoro-N-[4-[(4-methoxyphenyl)carbamoyl]phenyl]benzamide
CID 4796910

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]-5-(iodomethyl)-N-[4-(iodomethyl)phenyl]-3-methoxybenzamide?
The IUPAC name of 2-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]-5-(iodomethyl)-N-[4-(iodomethyl)phenyl]-3-methoxybenzamide (CID 89387222) is 2-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]-5-(iodomethyl)-N-[4-(iodomethyl)phenyl]-3-methoxybenzamide.
What is the SMILES notation for 2-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]-5-(iodomethyl)-N-[4-(iodomethyl)phenyl]-3-methoxybenzamide?
The canonical SMILES for 2-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]-5-(iodomethyl)-N-[4-(iodomethyl)phenyl]-3-methoxybenzamide is [H]/N=C(/c1ccc(C(=O)Nc2c(OC)cc(CI)cc2C(=O)Nc2ccc(CI)cc2)c(F)c1)N(C)C.
What is the InChIKey of 2-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]-5-(iodomethyl)-N-[4-(iodomethyl)phenyl]-3-methoxybenzamide?
The InChIKey is ZLNYFAKGVAMVSN-KRUMMXJUSA-N. The full InChI is InChI=1S/C26H25FI2N4O3/c1-33(2)24(30)17-6-9-19(21(27)12-17)25(34)32-23-20(10-16(14-29)11-22(23)36-3)26(35)31-18-7-4-15(13-28)5-8-18/h4-12,30H,13-14H2,1-3H3,(H,31,35)(H,32,34)/b30-24-.
What are the key properties of 2-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]-5-(iodomethyl)-N-[4-(iodomethyl)phenyl]-3-methoxybenzamide?
2-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]-5-(iodomethyl)-N-[4-(iodomethyl)phenyl]-3-methoxybenzamide has a molecular weight of 714.32 g/mol, XLogP of 6.10, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]-5-(iodomethyl)-N-[4-(iodomethyl)phenyl]-3-methoxybenzamide is sourced from PubChem (CID 89387222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).