N-(diaminomethylidene)-8-[2-(isocyanomethyl)phenyl]-5,6-dihydronaphthalene-2-carboxamide

C20H18N4O — CID 58406438

IUPACN-(diaminomethylidene)-8-[2-(isocyanomethyl)phenyl]-5,6-dihydronaphthalene-2-carboxamide
SMILES[C-]#[N+]Cc1ccccc1C1=CCCc2ccc(C(=O)N=C(N)N)cc21
InChIInChI=1S/C20H18N4O/c1-23-12-15-5-2-3-7-16(15)17-8-4-6-13-9-10-14(11-18(13)17)19(25)24-20(21)22/h2-3,5,7-11H,4,6,12H2,(H4,21,22,24,25)
InChIKeyHGECXRXBYUQDLP-UHFFFAOYSA-N
MW330.39 g/mol
LogP2.90
Rot. Bonds3

About N-(diaminomethylidene)-8-[2-(isocyanomethyl)phenyl]-5,6-dihydronaphthalene-2-carboxamide

N-(diaminomethylidene)-8-[2-(isocyanomethyl)phenyl]-5,6-dihydronaphthalene-2-carboxamide (PubChem CID 58406438) has the molecular formula C20H18N4O and a molecular weight of 330.39 g/mol. Its IUPAC name is N-(diaminomethylidene)-8-[2-(isocyanomethyl)phenyl]-5,6-dihydronaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-8-[2-(isocyanomethyl)phenyl]-5,6-dihydronaphthalene-2-carboxamide
PubChem CID58406438
Molecular FormulaC20H18N4O
Molecular Weight330.39 g/mol
Exact Mass330.15
IUPAC NameN-(diaminomethylidene)-8-[2-(isocyanomethyl)phenyl]-5,6-dihydronaphthalene-2-carboxamide
SMILES[C-]#[N+]Cc1ccccc1C1=CCCc2ccc(C(=O)N=C(N)N)cc21
InChIInChI=1S/C20H18N4O/c1-23-12-15-5-2-3-7-16(15)17-8-4-6-13-9-10-14(11-18(13)17)19(25)24-20(21)22/h2-3,5,7-11H,4,6,12H2,(H4,21,22,24,25)
InChIKeyHGECXRXBYUQDLP-UHFFFAOYSA-N
XLogP2.90
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-8-[2-(isocyanomethyl)phenyl]-5,6-dihydronaphthalene-2-carboxamide?
The IUPAC name of N-(diaminomethylidene)-8-[2-(isocyanomethyl)phenyl]-5,6-dihydronaphthalene-2-carboxamide (CID 58406438) is N-(diaminomethylidene)-8-[2-(isocyanomethyl)phenyl]-5,6-dihydronaphthalene-2-carboxamide.
What is the SMILES notation for N-(diaminomethylidene)-8-[2-(isocyanomethyl)phenyl]-5,6-dihydronaphthalene-2-carboxamide?
The canonical SMILES for N-(diaminomethylidene)-8-[2-(isocyanomethyl)phenyl]-5,6-dihydronaphthalene-2-carboxamide is [C-]#[N+]Cc1ccccc1C1=CCCc2ccc(C(=O)N=C(N)N)cc21.
What is the InChIKey of N-(diaminomethylidene)-8-[2-(isocyanomethyl)phenyl]-5,6-dihydronaphthalene-2-carboxamide?
The InChIKey is HGECXRXBYUQDLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O/c1-23-12-15-5-2-3-7-16(15)17-8-4-6-13-9-10-14(11-18(13)17)19(25)24-20(21)22/h2-3,5,7-11H,4,6,12H2,(H4,21,22,24,25).
What are the key properties of N-(diaminomethylidene)-8-[2-(isocyanomethyl)phenyl]-5,6-dihydronaphthalene-2-carboxamide?
N-(diaminomethylidene)-8-[2-(isocyanomethyl)phenyl]-5,6-dihydronaphthalene-2-carboxamide has a molecular weight of 330.39 g/mol, XLogP of 2.90, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-8-[2-(isocyanomethyl)phenyl]-5,6-dihydronaphthalene-2-carboxamide is sourced from PubChem (CID 58406438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).