2-(cyclohexylamino)-3-(3-methylanilino)-4-methylidenecyclobut-2-en-1-one

C18H22N2O — CID 167255778

IUPAC2-(cyclohexylamino)-3-(3-methylanilino)-4-methylidenecyclobut-2-en-1-one
SMILESC=C1C(=O)C(NC2CCCCC2)=C1Nc1cccc(C)c1
InChIInChI=1S/C18H22N2O/c1-12-7-6-10-15(11-12)20-16-13(2)18(21)17(16)19-14-8-4-3-5-9-14/h6-7,10-11,14,19-20H,2-5,8-9H2,1H3
InChIKeyPCRLRRZJHFKFMT-UHFFFAOYSA-N
MW282.39 g/mol
LogP3.68
Rot. Bonds4

About 2-(cyclohexylamino)-3-(3-methylanilino)-4-methylidenecyclobut-2-en-1-one

2-(cyclohexylamino)-3-(3-methylanilino)-4-methylidenecyclobut-2-en-1-one (PubChem CID 167255778) has the molecular formula C18H22N2O and a molecular weight of 282.39 g/mol. Its IUPAC name is 2-(cyclohexylamino)-3-(3-methylanilino)-4-methylidenecyclobut-2-en-1-one.

Molecular Properties

Compound Name2-(cyclohexylamino)-3-(3-methylanilino)-4-methylidenecyclobut-2-en-1-one
PubChem CID167255778
Molecular FormulaC18H22N2O
Molecular Weight282.39 g/mol
Exact Mass282.17
IUPAC Name2-(cyclohexylamino)-3-(3-methylanilino)-4-methylidenecyclobut-2-en-1-one
SMILESC=C1C(=O)C(NC2CCCCC2)=C1Nc1cccc(C)c1
InChIInChI=1S/C18H22N2O/c1-12-7-6-10-15(11-12)20-16-13(2)18(21)17(16)19-14-8-4-3-5-9-14/h6-7,10-11,14,19-20H,2-5,8-9H2,1H3
InChIKeyPCRLRRZJHFKFMT-UHFFFAOYSA-N
XLogP3.68
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylamino)-3-(3-methylanilino)-4-methylidenecyclobut-2-en-1-one?
The IUPAC name of 2-(cyclohexylamino)-3-(3-methylanilino)-4-methylidenecyclobut-2-en-1-one (CID 167255778) is 2-(cyclohexylamino)-3-(3-methylanilino)-4-methylidenecyclobut-2-en-1-one.
What is the SMILES notation for 2-(cyclohexylamino)-3-(3-methylanilino)-4-methylidenecyclobut-2-en-1-one?
The canonical SMILES for 2-(cyclohexylamino)-3-(3-methylanilino)-4-methylidenecyclobut-2-en-1-one is C=C1C(=O)C(NC2CCCCC2)=C1Nc1cccc(C)c1.
What is the InChIKey of 2-(cyclohexylamino)-3-(3-methylanilino)-4-methylidenecyclobut-2-en-1-one?
The InChIKey is PCRLRRZJHFKFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O/c1-12-7-6-10-15(11-12)20-16-13(2)18(21)17(16)19-14-8-4-3-5-9-14/h6-7,10-11,14,19-20H,2-5,8-9H2,1H3.
What are the key properties of 2-(cyclohexylamino)-3-(3-methylanilino)-4-methylidenecyclobut-2-en-1-one?
2-(cyclohexylamino)-3-(3-methylanilino)-4-methylidenecyclobut-2-en-1-one has a molecular weight of 282.39 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylamino)-3-(3-methylanilino)-4-methylidenecyclobut-2-en-1-one is sourced from PubChem (CID 167255778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).