N-[[4-amino-3-fluoro-5-(naphthalene-2-carboximidoyl)phenyl]methyl]acetamide;1-methoxy-5-methylcyclohepta-1,3,5-triene

C29H30FN3O2 — CID 142179251

IUPACN-[[4-amino-3-fluoro-5-(naphthalene-2-carboximidoyl)phenyl]methyl]acetamide;1-methoxy-5-methylcyclohepta-1,3,5-triene
SMILESCOC1=CC=CC(C)=CC1.[H]/N=C(\c1ccc2ccccc2c1)c1cc(CNC(C)=O)cc(F)c1N
InChIInChI=1S/C20H18FN3O.C9H12O/c1-12(25)24-11-13-8-17(20(23)18(21)9-13)19(22)16-7-6-14-4-2-3-5-15(14)10-16;1-8-4-3-5-9(10-2)7-6-8/h2-10,22H,11,23H2,1H3,(H,24,25);3-6H,7H2,1-2H3/b22-19+;
InChIKeyAMQZTVILYDXRHX-KWNKHXGFSA-N
MW471.58 g/mol
LogP6.04
Rot. Bonds5

About N-[[4-amino-3-fluoro-5-(naphthalene-2-carboximidoyl)phenyl]methyl]acetamide;1-methoxy-5-methylcyclohepta-1,3,5-triene

N-[[4-amino-3-fluoro-5-(naphthalene-2-carboximidoyl)phenyl]methyl]acetamide;1-methoxy-5-methylcyclohepta-1,3,5-triene (PubChem CID 142179251) has the molecular formula C29H30FN3O2 and a molecular weight of 471.58 g/mol. Its IUPAC name is N-[[4-amino-3-fluoro-5-(naphthalene-2-carboximidoyl)phenyl]methyl]acetamide;1-methoxy-5-methylcyclohepta-1,3,5-triene.

Molecular Properties

Compound NameN-[[4-amino-3-fluoro-5-(naphthalene-2-carboximidoyl)phenyl]methyl]acetamide;1-methoxy-5-methylcyclohepta-1,3,5-triene
PubChem CID142179251
Molecular FormulaC29H30FN3O2
Molecular Weight471.58 g/mol
Exact Mass471.23
IUPAC NameN-[[4-amino-3-fluoro-5-(naphthalene-2-carboximidoyl)phenyl]methyl]acetamide;1-methoxy-5-methylcyclohepta-1,3,5-triene
SMILESCOC1=CC=CC(C)=CC1.[H]/N=C(\c1ccc2ccccc2c1)c1cc(CNC(C)=O)cc(F)c1N
InChIInChI=1S/C20H18FN3O.C9H12O/c1-12(25)24-11-13-8-17(20(23)18(21)9-13)19(22)16-7-6-14-4-2-3-5-15(14)10-16;1-8-4-3-5-9(10-2)7-6-8/h2-10,22H,11,23H2,1H3,(H,24,25);3-6H,7H2,1-2H3/b22-19+;
InChIKeyAMQZTVILYDXRHX-KWNKHXGFSA-N
XLogP6.04
TPSA88.20 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.58
LogP ≤ 56.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-amino-3-fluoro-5-(naphthalene-2-carboximidoyl)phenyl]methyl]acetamide;1-methoxy-5-methylcyclohepta-1,3,5-triene?
The IUPAC name of N-[[4-amino-3-fluoro-5-(naphthalene-2-carboximidoyl)phenyl]methyl]acetamide;1-methoxy-5-methylcyclohepta-1,3,5-triene (CID 142179251) is N-[[4-amino-3-fluoro-5-(naphthalene-2-carboximidoyl)phenyl]methyl]acetamide;1-methoxy-5-methylcyclohepta-1,3,5-triene.
What is the SMILES notation for N-[[4-amino-3-fluoro-5-(naphthalene-2-carboximidoyl)phenyl]methyl]acetamide;1-methoxy-5-methylcyclohepta-1,3,5-triene?
The canonical SMILES for N-[[4-amino-3-fluoro-5-(naphthalene-2-carboximidoyl)phenyl]methyl]acetamide;1-methoxy-5-methylcyclohepta-1,3,5-triene is COC1=CC=CC(C)=CC1.[H]/N=C(\c1ccc2ccccc2c1)c1cc(CNC(C)=O)cc(F)c1N.
What is the InChIKey of N-[[4-amino-3-fluoro-5-(naphthalene-2-carboximidoyl)phenyl]methyl]acetamide;1-methoxy-5-methylcyclohepta-1,3,5-triene?
The InChIKey is AMQZTVILYDXRHX-KWNKHXGFSA-N. The full InChI is InChI=1S/C20H18FN3O.C9H12O/c1-12(25)24-11-13-8-17(20(23)18(21)9-13)19(22)16-7-6-14-4-2-3-5-15(14)10-16;1-8-4-3-5-9(10-2)7-6-8/h2-10,22H,11,23H2,1H3,(H,24,25);3-6H,7H2,1-2H3/b22-19+;.
What are the key properties of N-[[4-amino-3-fluoro-5-(naphthalene-2-carboximidoyl)phenyl]methyl]acetamide;1-methoxy-5-methylcyclohepta-1,3,5-triene?
N-[[4-amino-3-fluoro-5-(naphthalene-2-carboximidoyl)phenyl]methyl]acetamide;1-methoxy-5-methylcyclohepta-1,3,5-triene has a molecular weight of 471.58 g/mol, XLogP of 6.04, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-amino-3-fluoro-5-(naphthalene-2-carboximidoyl)phenyl]methyl]acetamide;1-methoxy-5-methylcyclohepta-1,3,5-triene is sourced from PubChem (CID 142179251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).