N-[[4-carbamimidoyl-2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]phenyl]methyl]-3,5-dimethoxy-4-methylbenzamide

C27H30FN5O4 — CID 11191396

IUPACN-[[4-carbamimidoyl-2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]phenyl]methyl]-3,5-dimethoxy-4-methylbenzamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)c2cc(OC)c(C)c(OC)c2)c(N(C)CC(=O)Nc2cccc(F)c2)c1
InChIInChI=1S/C27H30FN5O4/c1-16-23(36-3)11-19(12-24(16)37-4)27(35)31-14-18-9-8-17(26(29)30)10-22(18)33(2)15-25(34)32-21-7-5-6-20(28)13-21/h5-13H,14-15H2,1-4H3,(H3,29,30)(H,31,35)(H,32,34)
InChIKeyOYRXTRBOEPHURK-UHFFFAOYSA-N
MW507.57 g/mol
LogP3.44
Rot. Bonds10

About N-[[4-carbamimidoyl-2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]phenyl]methyl]-3,5-dimethoxy-4-methylbenzamide

N-[[4-carbamimidoyl-2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]phenyl]methyl]-3,5-dimethoxy-4-methylbenzamide (PubChem CID 11191396) has the molecular formula C27H30FN5O4 and a molecular weight of 507.57 g/mol. Its IUPAC name is N-[[4-carbamimidoyl-2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]phenyl]methyl]-3,5-dimethoxy-4-methylbenzamide.

Molecular Properties

Compound NameN-[[4-carbamimidoyl-2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]phenyl]methyl]-3,5-dimethoxy-4-methylbenzamide
PubChem CID11191396
Molecular FormulaC27H30FN5O4
Molecular Weight507.57 g/mol
Exact Mass507.23
IUPAC NameN-[[4-carbamimidoyl-2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]phenyl]methyl]-3,5-dimethoxy-4-methylbenzamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)c2cc(OC)c(C)c(OC)c2)c(N(C)CC(=O)Nc2cccc(F)c2)c1
InChIInChI=1S/C27H30FN5O4/c1-16-23(36-3)11-19(12-24(16)37-4)27(35)31-14-18-9-8-17(26(29)30)10-22(18)33(2)15-25(34)32-21-7-5-6-20(28)13-21/h5-13H,14-15H2,1-4H3,(H3,29,30)(H,31,35)(H,32,34)
InChIKeyOYRXTRBOEPHURK-UHFFFAOYSA-N
XLogP3.44
TPSA129.77 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.57
LogP ≤ 53.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-carbamimidoyl-2-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]phenyl]methyl]-3,5-dimethoxy-4-methylbenzamide
CID 11213818
N-[[2-[[2-amino-1-(2-methylphenyl)-2-oxoethyl]-methylamino]-4-carbamimidoylphenyl]methyl]-3,5-dimethoxy-4-methylbenzamide
CID 69490364
N-[[4-carbamimidoyl-2-(2-methoxyethylamino)phenyl]methyl]-3,5-dimethoxy-4-methylbenzamide
CID 11338547
[5-carbamimidoyl-2-[[(3,5-dimethoxy-4-methylbenzoyl)amino]methyl]phenyl]-(cyclohexylcarbamoyl)-dimethylazanium
CID 69491610
N-[(3-fluorophenyl)methyl]-3,5-dimethoxy-4-methylbenzamide
CID 52570640
4-(difluoromethoxy)-N-[2-(3-fluoroanilino)-2-oxoethyl]-3-methoxybenzamide
CID 9412323
N-[2-(3-fluoroanilino)-2-oxoethyl]-2-methoxy-N-methylbenzamide
CID 27794645
N-[[4-carbamimidoyl-2-[2-[(2-fluorophenyl)methylamino]-2-oxoethoxy]phenyl]methyl]-3-chloro-5-methoxybenzamide
CID 58653977
N-[[4-carbamimidoyl-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-3-chloro-4-fluoro-5-methylbenzamide
CID 143196880
N-[(2-amino-4-carbamimidoylphenyl)methyl]-3-methylbenzamide
CID 58653927
3-acetamido-N-[(5-fluoro-2-methoxyphenyl)methyl]benzamide
CID 110793473
4-[(2-methoxy-N-methylanilino)methyl]-3-methylbenzenecarboximidamide
CID 114483505

Frequently Asked Questions

What is the IUPAC name of N-[[4-carbamimidoyl-2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]phenyl]methyl]-3,5-dimethoxy-4-methylbenzamide?
The IUPAC name of N-[[4-carbamimidoyl-2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]phenyl]methyl]-3,5-dimethoxy-4-methylbenzamide (CID 11191396) is N-[[4-carbamimidoyl-2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]phenyl]methyl]-3,5-dimethoxy-4-methylbenzamide.
What is the SMILES notation for N-[[4-carbamimidoyl-2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]phenyl]methyl]-3,5-dimethoxy-4-methylbenzamide?
The canonical SMILES for N-[[4-carbamimidoyl-2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]phenyl]methyl]-3,5-dimethoxy-4-methylbenzamide is [H]/N=C(\N)c1ccc(CNC(=O)c2cc(OC)c(C)c(OC)c2)c(N(C)CC(=O)Nc2cccc(F)c2)c1.
What is the InChIKey of N-[[4-carbamimidoyl-2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]phenyl]methyl]-3,5-dimethoxy-4-methylbenzamide?
The InChIKey is OYRXTRBOEPHURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN5O4/c1-16-23(36-3)11-19(12-24(16)37-4)27(35)31-14-18-9-8-17(26(29)30)10-22(18)33(2)15-25(34)32-21-7-5-6-20(28)13-21/h5-13H,14-15H2,1-4H3,(H3,29,30)(H,31,35)(H,32,34).
What are the key properties of N-[[4-carbamimidoyl-2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]phenyl]methyl]-3,5-dimethoxy-4-methylbenzamide?
N-[[4-carbamimidoyl-2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]phenyl]methyl]-3,5-dimethoxy-4-methylbenzamide has a molecular weight of 507.57 g/mol, XLogP of 3.44, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-carbamimidoyl-2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]phenyl]methyl]-3,5-dimethoxy-4-methylbenzamide is sourced from PubChem (CID 11191396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).