N-(diaminomethylidene)naphthalene-2-carboxamide;N-(diaminomethylidene)-3-phenylprop-2-enamide

C22H22N6O2 — CID 174530124

IUPACN-(diaminomethylidene)naphthalene-2-carboxamide;N-(diaminomethylidene)-3-phenylprop-2-enamide
SMILESNC(N)=NC(=O)C=Cc1ccccc1.NC(N)=NC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C12H11N3O.C10H11N3O/c13-12(14)15-11(16)10-6-5-8-3-1-2-4-9(8)7-10;11-10(12)13-9(14)7-6-8-4-2-1-3-5-8/h1-7H,(H4,13,14,15,16);1-7H,(H4,11,12,13,14)
InChIKeyCFDUJYVYXIGMBT-UHFFFAOYSA-N
MW402.46 g/mol
LogP1.75
Rot. Bonds3

About N-(diaminomethylidene)naphthalene-2-carboxamide;N-(diaminomethylidene)-3-phenylprop-2-enamide

N-(diaminomethylidene)naphthalene-2-carboxamide;N-(diaminomethylidene)-3-phenylprop-2-enamide (PubChem CID 174530124) has the molecular formula C22H22N6O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is N-(diaminomethylidene)naphthalene-2-carboxamide;N-(diaminomethylidene)-3-phenylprop-2-enamide.

Molecular Properties

Compound NameN-(diaminomethylidene)naphthalene-2-carboxamide;N-(diaminomethylidene)-3-phenylprop-2-enamide
PubChem CID174530124
Molecular FormulaC22H22N6O2
Molecular Weight402.46 g/mol
Exact Mass402.18
IUPAC NameN-(diaminomethylidene)naphthalene-2-carboxamide;N-(diaminomethylidene)-3-phenylprop-2-enamide
SMILESNC(N)=NC(=O)C=Cc1ccccc1.NC(N)=NC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C12H11N3O.C10H11N3O/c13-12(14)15-11(16)10-6-5-8-3-1-2-4-9(8)7-10;11-10(12)13-9(14)7-6-8-4-2-1-3-5-8/h1-7H,(H4,13,14,15,16);1-7H,(H4,11,12,13,14)
InChIKeyCFDUJYVYXIGMBT-UHFFFAOYSA-N
XLogP1.75
TPSA162.94 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 51.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(diaminomethylidene)-3-(2,6-dichlorophenyl)prop-2-enamide;N-(diaminomethylidene)-3-phenylprop-2-enamide
CID 174544055
(E)-1-naphthalen-2-yl-3-[4-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 10939059
N-(diaminomethylidene)-8-naphthalen-1-ylnaphthalene-2-carboxamide
CID 58553394
N-(diaminomethylidene)-3-(3-methoxyphenyl)prop-2-enamide
CID 69436299
(E)-N-(diaminomethylidene)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 84549562
1-naphthalen-2-yl-3-[3-(3-naphthalen-2-yl-3-oxoprop-1-enyl)phenyl]prop-2-en-1-one
CID 5009926
N-[N'-(naphthalene-2-carbonyl)carbamimidoyl]naphthalene-2-carboxamide
CID 58870305
3-(4-chlorophenyl)-N-(diaminomethylidene)prop-2-enamide
CID 69436446
(E)-N-[amino(dimethylamino)methylidene]-3-phenylprop-2-enamide
CID 58870295
(E)-N-(diaminomethylidene)-3-[3-(fluoromethoxy)phenyl]prop-2-enamide
CID 118487562
N-(diaminomethylidene)-3-(3-nitrophenyl)prop-2-enamide
CID 69437134
(E)-1-naphthalen-2-yl-3-[4-(N-phenylanilino)phenyl]prop-2-en-1-one
CID 6151728

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)naphthalene-2-carboxamide;N-(diaminomethylidene)-3-phenylprop-2-enamide?
The IUPAC name of N-(diaminomethylidene)naphthalene-2-carboxamide;N-(diaminomethylidene)-3-phenylprop-2-enamide (CID 174530124) is N-(diaminomethylidene)naphthalene-2-carboxamide;N-(diaminomethylidene)-3-phenylprop-2-enamide.
What is the SMILES notation for N-(diaminomethylidene)naphthalene-2-carboxamide;N-(diaminomethylidene)-3-phenylprop-2-enamide?
The canonical SMILES for N-(diaminomethylidene)naphthalene-2-carboxamide;N-(diaminomethylidene)-3-phenylprop-2-enamide is NC(N)=NC(=O)C=Cc1ccccc1.NC(N)=NC(=O)c1ccc2ccccc2c1.
What is the InChIKey of N-(diaminomethylidene)naphthalene-2-carboxamide;N-(diaminomethylidene)-3-phenylprop-2-enamide?
The InChIKey is CFDUJYVYXIGMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O.C10H11N3O/c13-12(14)15-11(16)10-6-5-8-3-1-2-4-9(8)7-10;11-10(12)13-9(14)7-6-8-4-2-1-3-5-8/h1-7H,(H4,13,14,15,16);1-7H,(H4,11,12,13,14).
What are the key properties of N-(diaminomethylidene)naphthalene-2-carboxamide;N-(diaminomethylidene)-3-phenylprop-2-enamide?
N-(diaminomethylidene)naphthalene-2-carboxamide;N-(diaminomethylidene)-3-phenylprop-2-enamide has a molecular weight of 402.46 g/mol, XLogP of 1.75, 3 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)naphthalene-2-carboxamide;N-(diaminomethylidene)-3-phenylprop-2-enamide is sourced from PubChem (CID 174530124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).