N-(diaminomethylidene)-8-[2,6-difluoro-4-(methoxymethyl)phenyl]naphthalene-2-carboxamide

C20H17F2N3O2 — CID 58553457

IUPACN-(diaminomethylidene)-8-[2,6-difluoro-4-(methoxymethyl)phenyl]naphthalene-2-carboxamide
SMILESCOCC1=CC(=C(C(=C1)F)C2=CC=CC3=C2C=C(C=C3)C(=O)N=C(N)N)F
InChIInChI=1S/C20H17F2N3O2/c1-27-10-11-7-16(21)18(17(22)8-11)14-4-2-3-12-5-6-13(9-15(12)14)19(26)25-20(23)24/h2-9H,10H2,1H3,(H4,23,24,25,26)
InChIKeyLWWNOLQJHOGMID-UHFFFAOYSA-N
MW369.40 g/mol
LogP3.60
Rot. Bonds4

About N-(diaminomethylidene)-8-[2,6-difluoro-4-(methoxymethyl)phenyl]naphthalene-2-carboxamide

N-(diaminomethylidene)-8-[2,6-difluoro-4-(methoxymethyl)phenyl]naphthalene-2-carboxamide (PubChem CID 58553457) has the molecular formula C20H17F2N3O2 and a molecular weight of 369.40 g/mol. Its IUPAC name is N-(diaminomethylidene)-8-[2,6-difluoro-4-(methoxymethyl)phenyl]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-8-[2,6-difluoro-4-(methoxymethyl)phenyl]naphthalene-2-carboxamide
PubChem CID58553457
Molecular FormulaC20H17F2N3O2
Molecular Weight369.40 g/mol
Exact Mass369.13
IUPAC NameN-(diaminomethylidene)-8-[2,6-difluoro-4-(methoxymethyl)phenyl]naphthalene-2-carboxamide
SMILESCOCC1=CC(=C(C(=C1)F)C2=CC=CC3=C2C=C(C=C3)C(=O)N=C(N)N)F
InChIInChI=1S/C20H17F2N3O2/c1-27-10-11-7-16(21)18(17(22)8-11)14-4-2-3-12-5-6-13(9-15(12)14)19(26)25-20(23)24/h2-9H,10H2,1H3,(H4,23,24,25,26)
InChIKeyLWWNOLQJHOGMID-UHFFFAOYSA-N
XLogP3.60
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity543

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-{2-[4-(7-Fluoro-naphthalen-1-yl)-3,6-dihydro-2H-pyridin-1-yl]-ethyl}-isochroman-6-carboxylic acid amide
CID 44461425
1-{2-[4-(6-Fluoro-naphthalen-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-ethyl}-isochroman-6-carboxylic acid amide
CID 44461416
Methyl 4-[5-(4-tert-butylphenyl)naphthalen-2-yl]-3-[(diaminomethylideneamino)methyl]benzoate
CID 70652869
N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide;methyl 2-methyl-5-(trifluoromethyl)benzoate
CID 18925621
N-(diaminomethylidene)-2-propyl-5-(trifluoromethyl)benzamide;methyl 2-propyl-5-(trifluoromethyl)benzoate
CID 18925629
2-butyl-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide;methyl 2-butyl-5-(trifluoromethyl)benzoate
CID 18925632
N-(diaminomethylidene)-2,4-bis(trifluoromethyl)benzamide;methyl 2,4-bis(trifluoromethyl)benzoate
CID 18925642
N-(diaminomethylidene)-2,4-dimethyl-5-(trifluoromethyl)benzamide;methyl 2,4-dimethyl-5-(trifluoromethyl)benzoate
CID 18925676
N-(diaminomethylidene)-4-ethyl-2-propyl-5-(trifluoromethyl)benzamide;methyl 4-ethyl-2-propyl-5-(trifluoromethyl)benzoate
CID 18925682
N-(diaminomethylidene)-2-ethyl-4-methyl-5-(trifluoromethyl)benzamide;methyl 2-ethyl-4-methyl-5-(trifluoromethyl)benzoate
CID 18925686
2-tert-butyl-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide;methyl 2-tert-butyl-5-(trifluoromethyl)benzoate
CID 18925700
4-cyano-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide;methyl 4-cyano-2-methyl-5-(trifluoromethyl)benzoate
CID 18925709

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-8-[2,6-difluoro-4-(methoxymethyl)phenyl]naphthalene-2-carboxamide?
The IUPAC name of N-(diaminomethylidene)-8-[2,6-difluoro-4-(methoxymethyl)phenyl]naphthalene-2-carboxamide (CID 58553457) is N-(diaminomethylidene)-8-[2,6-difluoro-4-(methoxymethyl)phenyl]naphthalene-2-carboxamide.
What is the SMILES notation for N-(diaminomethylidene)-8-[2,6-difluoro-4-(methoxymethyl)phenyl]naphthalene-2-carboxamide?
The canonical SMILES for N-(diaminomethylidene)-8-[2,6-difluoro-4-(methoxymethyl)phenyl]naphthalene-2-carboxamide is COCC1=CC(=C(C(=C1)F)C2=CC=CC3=C2C=C(C=C3)C(=O)N=C(N)N)F.
What is the InChIKey of N-(diaminomethylidene)-8-[2,6-difluoro-4-(methoxymethyl)phenyl]naphthalene-2-carboxamide?
The InChIKey is LWWNOLQJHOGMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N3O2/c1-27-10-11-7-16(21)18(17(22)8-11)14-4-2-3-12-5-6-13(9-15(12)14)19(26)25-20(23)24/h2-9H,10H2,1H3,(H4,23,24,25,26).
What are the key properties of N-(diaminomethylidene)-8-[2,6-difluoro-4-(methoxymethyl)phenyl]naphthalene-2-carboxamide?
N-(diaminomethylidene)-8-[2,6-difluoro-4-(methoxymethyl)phenyl]naphthalene-2-carboxamide has a molecular weight of 369.40 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-8-[2,6-difluoro-4-(methoxymethyl)phenyl]naphthalene-2-carboxamide is sourced from PubChem (CID 58553457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).