3-(2-aminoanilino)-5-[4-(dimethylamino)phenyl]cyclohex-2-en-1-one

C20H23N3O — CID 590400

IUPAC3-(2-aminoanilino)-5-[4-(dimethylamino)phenyl]cyclohex-2-en-1-one
SMILESCN(C)c1ccc(C2CC(=O)C=C(Nc3ccccc3N)C2)cc1
InChIInChI=1S/C20H23N3O/c1-23(2)17-9-7-14(8-10-17)15-11-16(13-18(24)12-15)22-20-6-4-3-5-19(20)21/h3-10,13,15,22H,11-12,21H2,1-2H3
InChIKeyBSMPRRPYVUPRQQ-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.78
Rot. Bonds4

About 3-(2-aminoanilino)-5-[4-(dimethylamino)phenyl]cyclohex-2-en-1-one

3-(2-aminoanilino)-5-[4-(dimethylamino)phenyl]cyclohex-2-en-1-one (PubChem CID 590400) has the molecular formula C20H23N3O and a molecular weight of 321.42 g/mol. Its IUPAC name is 3-(2-aminoanilino)-5-[4-(dimethylamino)phenyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(2-aminoanilino)-5-[4-(dimethylamino)phenyl]cyclohex-2-en-1-one
PubChem CID590400
Molecular FormulaC20H23N3O
Molecular Weight321.42 g/mol
Exact Mass321.18
IUPAC Name3-(2-aminoanilino)-5-[4-(dimethylamino)phenyl]cyclohex-2-en-1-one
SMILESCN(C)c1ccc(C2CC(=O)C=C(Nc3ccccc3N)C2)cc1
InChIInChI=1S/C20H23N3O/c1-23(2)17-9-7-14(8-10-17)15-11-16(13-18(24)12-15)22-20-6-4-3-5-19(20)21/h3-10,13,15,22H,11-12,21H2,1-2H3
InChIKeyBSMPRRPYVUPRQQ-UHFFFAOYSA-N
XLogP3.78
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

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BW284C51
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{4-[(2-Aminophenyl)amino]phenyl}(Phenyl)methanone
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3-(4-fluorophenyl)-2,3,4,5-tetrahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
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1-[4-(4-Benzylpiperazin-1-yl)phenyl]ethanone
CID 757808
5-Phenyl-3-(phenylamino)cyclohex-2-EN-1-one
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CID 2981258

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoanilino)-5-[4-(dimethylamino)phenyl]cyclohex-2-en-1-one?
The IUPAC name of 3-(2-aminoanilino)-5-[4-(dimethylamino)phenyl]cyclohex-2-en-1-one (CID 590400) is 3-(2-aminoanilino)-5-[4-(dimethylamino)phenyl]cyclohex-2-en-1-one.
What is the SMILES notation for 3-(2-aminoanilino)-5-[4-(dimethylamino)phenyl]cyclohex-2-en-1-one?
The canonical SMILES for 3-(2-aminoanilino)-5-[4-(dimethylamino)phenyl]cyclohex-2-en-1-one is CN(C)c1ccc(C2CC(=O)C=C(Nc3ccccc3N)C2)cc1.
What is the InChIKey of 3-(2-aminoanilino)-5-[4-(dimethylamino)phenyl]cyclohex-2-en-1-one?
The InChIKey is BSMPRRPYVUPRQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O/c1-23(2)17-9-7-14(8-10-17)15-11-16(13-18(24)12-15)22-20-6-4-3-5-19(20)21/h3-10,13,15,22H,11-12,21H2,1-2H3.
What are the key properties of 3-(2-aminoanilino)-5-[4-(dimethylamino)phenyl]cyclohex-2-en-1-one?
3-(2-aminoanilino)-5-[4-(dimethylamino)phenyl]cyclohex-2-en-1-one has a molecular weight of 321.42 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoanilino)-5-[4-(dimethylamino)phenyl]cyclohex-2-en-1-one is sourced from PubChem (CID 590400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).