N-[[4-amino-3-(3-fluorobenzenecarboximidoyl)-2-methoxyphenyl]methyl]-3-methoxybenzamide

C23H22FN3O3 — CID 142178954

IUPACN-[[4-amino-3-(3-fluorobenzenecarboximidoyl)-2-methoxyphenyl]methyl]-3-methoxybenzamide
SMILES[H]/N=C(\c1cccc(F)c1)c1c(N)ccc(CNC(=O)c2cccc(OC)c2)c1OC
InChIInChI=1S/C23H22FN3O3/c1-29-18-8-4-6-15(12-18)23(28)27-13-16-9-10-19(25)20(22(16)30-2)21(26)14-5-3-7-17(24)11-14/h3-12,26H,13,25H2,1-2H3,(H,27,28)/b26-21+
InChIKeyRWUJTLRYWCJVKE-YYADALCUSA-N
MW407.45 g/mol
LogP3.77
Rot. Bonds7

About N-[[4-amino-3-(3-fluorobenzenecarboximidoyl)-2-methoxyphenyl]methyl]-3-methoxybenzamide

N-[[4-amino-3-(3-fluorobenzenecarboximidoyl)-2-methoxyphenyl]methyl]-3-methoxybenzamide (PubChem CID 142178954) has the molecular formula C23H22FN3O3 and a molecular weight of 407.45 g/mol. Its IUPAC name is N-[[4-amino-3-(3-fluorobenzenecarboximidoyl)-2-methoxyphenyl]methyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[[4-amino-3-(3-fluorobenzenecarboximidoyl)-2-methoxyphenyl]methyl]-3-methoxybenzamide
PubChem CID142178954
Molecular FormulaC23H22FN3O3
Molecular Weight407.45 g/mol
Exact Mass407.16
IUPAC NameN-[[4-amino-3-(3-fluorobenzenecarboximidoyl)-2-methoxyphenyl]methyl]-3-methoxybenzamide
SMILES[H]/N=C(\c1cccc(F)c1)c1c(N)ccc(CNC(=O)c2cccc(OC)c2)c1OC
InChIInChI=1S/C23H22FN3O3/c1-29-18-8-4-6-15(12-18)23(28)27-13-16-9-10-19(25)20(22(16)30-2)21(26)14-5-3-7-17(24)11-14/h3-12,26H,13,25H2,1-2H3,(H,27,28)/b26-21+
InChIKeyRWUJTLRYWCJVKE-YYADALCUSA-N
XLogP3.77
TPSA97.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-amino-2-(3-fluorobenzenecarboximidoyl)-3-methoxyanilino]thallium
CID 142179068
N-(2-amino-5-methoxyphenyl)-3-fluorobenzamide
CID 63258141
4-amino-3-carbamimidoyl-N-[(3-methoxyphenyl)methyl]benzamide
CID 89175244
N-[(2-chlorophenyl)methyl]-3-methoxybenzamide
CID 790117
3-fluoro-N-[3-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]phenyl]benzamide
CID 55894310
3-fluoro-N-[2-(2,3,5-trimethoxyphenyl)ethyl]benzamide
CID 113096429
N-[(2,4-difluorophenyl)methyl]-3,5-dimethoxybenzamide
CID 110782194
3-methoxy-N-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]benzamide
CID 696706
3-methoxy-N-[3-[(3-methoxybenzoyl)amino]propyl]benzamide
CID 2167030
3-fluoro-N-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]benzamide
CID 136578868
1-N-[(3-aminophenyl)methyl]-3-N-[(3-methoxyphenyl)methyl]benzene-1,3-dicarboxamide
CID 10293708
N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluorobenzamide
CID 46590232

Frequently Asked Questions

What is the IUPAC name of N-[[4-amino-3-(3-fluorobenzenecarboximidoyl)-2-methoxyphenyl]methyl]-3-methoxybenzamide?
The IUPAC name of N-[[4-amino-3-(3-fluorobenzenecarboximidoyl)-2-methoxyphenyl]methyl]-3-methoxybenzamide (CID 142178954) is N-[[4-amino-3-(3-fluorobenzenecarboximidoyl)-2-methoxyphenyl]methyl]-3-methoxybenzamide.
What is the SMILES notation for N-[[4-amino-3-(3-fluorobenzenecarboximidoyl)-2-methoxyphenyl]methyl]-3-methoxybenzamide?
The canonical SMILES for N-[[4-amino-3-(3-fluorobenzenecarboximidoyl)-2-methoxyphenyl]methyl]-3-methoxybenzamide is [H]/N=C(\c1cccc(F)c1)c1c(N)ccc(CNC(=O)c2cccc(OC)c2)c1OC.
What is the InChIKey of N-[[4-amino-3-(3-fluorobenzenecarboximidoyl)-2-methoxyphenyl]methyl]-3-methoxybenzamide?
The InChIKey is RWUJTLRYWCJVKE-YYADALCUSA-N. The full InChI is InChI=1S/C23H22FN3O3/c1-29-18-8-4-6-15(12-18)23(28)27-13-16-9-10-19(25)20(22(16)30-2)21(26)14-5-3-7-17(24)11-14/h3-12,26H,13,25H2,1-2H3,(H,27,28)/b26-21+.
What are the key properties of N-[[4-amino-3-(3-fluorobenzenecarboximidoyl)-2-methoxyphenyl]methyl]-3-methoxybenzamide?
N-[[4-amino-3-(3-fluorobenzenecarboximidoyl)-2-methoxyphenyl]methyl]-3-methoxybenzamide has a molecular weight of 407.45 g/mol, XLogP of 3.77, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-amino-3-(3-fluorobenzenecarboximidoyl)-2-methoxyphenyl]methyl]-3-methoxybenzamide is sourced from PubChem (CID 142178954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).