2-[4-[(6-iminocyclohexa-2,4-dien-1-ylidene)amino]cyclobut-2-en-1-yl]naphthalen-1-amine

C20H17N3 — CID 134525300

IUPAC2-[4-[(6-iminocyclohexa-2,4-dien-1-ylidene)amino]cyclobut-2-en-1-yl]naphthalen-1-amine
SMILES[H]/N=C1\C=CC=C\C1=N/C1C=CC1c1ccc2ccccc2c1N
InChIInChI=1S/C20H17N3/c21-17-7-3-4-8-19(17)23-18-12-11-15(18)16-10-9-13-5-1-2-6-14(13)20(16)22/h1-12,15,18,21H,22H2/b21-17+,23-19+
InChIKeyZSEBZJPSABUECW-BMAQMRFCSA-N
MW299.38 g/mol
LogP4.03
Rot. Bonds2

About 2-[4-[(6-iminocyclohexa-2,4-dien-1-ylidene)amino]cyclobut-2-en-1-yl]naphthalen-1-amine

2-[4-[(6-iminocyclohexa-2,4-dien-1-ylidene)amino]cyclobut-2-en-1-yl]naphthalen-1-amine (PubChem CID 134525300) has the molecular formula C20H17N3 and a molecular weight of 299.38 g/mol. Its IUPAC name is 2-[4-[(6-iminocyclohexa-2,4-dien-1-ylidene)amino]cyclobut-2-en-1-yl]naphthalen-1-amine.

Molecular Properties

Compound Name2-[4-[(6-iminocyclohexa-2,4-dien-1-ylidene)amino]cyclobut-2-en-1-yl]naphthalen-1-amine
PubChem CID134525300
Molecular FormulaC20H17N3
Molecular Weight299.38 g/mol
Exact Mass299.14
IUPAC Name2-[4-[(6-iminocyclohexa-2,4-dien-1-ylidene)amino]cyclobut-2-en-1-yl]naphthalen-1-amine
SMILES[H]/N=C1\C=CC=C\C1=N/C1C=CC1c1ccc2ccccc2c1N
InChIInChI=1S/C20H17N3/c21-17-7-3-4-8-19(17)23-18-12-11-15(18)16-10-9-13-5-1-2-6-14(13)20(16)22/h1-12,15,18,21H,22H2/b21-17+,23-19+
InChIKeyZSEBZJPSABUECW-BMAQMRFCSA-N
XLogP4.03
TPSA62.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-iminocyclohexa-2,4-dien-1-ylidene)amino]cyclobut-2-en-1-yl]naphthalen-1-amine?
The IUPAC name of 2-[4-[(6-iminocyclohexa-2,4-dien-1-ylidene)amino]cyclobut-2-en-1-yl]naphthalen-1-amine (CID 134525300) is 2-[4-[(6-iminocyclohexa-2,4-dien-1-ylidene)amino]cyclobut-2-en-1-yl]naphthalen-1-amine.
What is the SMILES notation for 2-[4-[(6-iminocyclohexa-2,4-dien-1-ylidene)amino]cyclobut-2-en-1-yl]naphthalen-1-amine?
The canonical SMILES for 2-[4-[(6-iminocyclohexa-2,4-dien-1-ylidene)amino]cyclobut-2-en-1-yl]naphthalen-1-amine is [H]/N=C1\C=CC=C\C1=N/C1C=CC1c1ccc2ccccc2c1N.
What is the InChIKey of 2-[4-[(6-iminocyclohexa-2,4-dien-1-ylidene)amino]cyclobut-2-en-1-yl]naphthalen-1-amine?
The InChIKey is ZSEBZJPSABUECW-BMAQMRFCSA-N. The full InChI is InChI=1S/C20H17N3/c21-17-7-3-4-8-19(17)23-18-12-11-15(18)16-10-9-13-5-1-2-6-14(13)20(16)22/h1-12,15,18,21H,22H2/b21-17+,23-19+.
What are the key properties of 2-[4-[(6-iminocyclohexa-2,4-dien-1-ylidene)amino]cyclobut-2-en-1-yl]naphthalen-1-amine?
2-[4-[(6-iminocyclohexa-2,4-dien-1-ylidene)amino]cyclobut-2-en-1-yl]naphthalen-1-amine has a molecular weight of 299.38 g/mol, XLogP of 4.03, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(6-iminocyclohexa-2,4-dien-1-ylidene)amino]cyclobut-2-en-1-yl]naphthalen-1-amine is sourced from PubChem (CID 134525300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).