3-(4-methylphenyl)-4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]cyclobut-3-ene-1,2-dione

C21H19NO2 — CID 92686716

IUPAC3-(4-methylphenyl)-4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]cyclobut-3-ene-1,2-dione
SMILESCc1ccc(-c2c(N[C@H]3CCCc4ccccc43)c(=O)c2=O)cc1
InChIInChI=1S/C21H19NO2/c1-13-9-11-15(12-10-13)18-19(21(24)20(18)23)22-17-8-4-6-14-5-2-3-7-16(14)17/h2-3,5,7,9-12,17,22H,4,6,8H2,1H3/t17-/m0/s1
InChIKeyJKGLUPOJVUNKBR-KRWDZBQOSA-N
MW317.39 g/mol
LogP3.75
Rot. Bonds3

About 3-(4-methylphenyl)-4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]cyclobut-3-ene-1,2-dione

3-(4-methylphenyl)-4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 92686716) has the molecular formula C21H19NO2 and a molecular weight of 317.39 g/mol. Its IUPAC name is 3-(4-methylphenyl)-4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(4-methylphenyl)-4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]cyclobut-3-ene-1,2-dione
PubChem CID92686716
Molecular FormulaC21H19NO2
Molecular Weight317.39 g/mol
Exact Mass317.14
IUPAC Name3-(4-methylphenyl)-4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]cyclobut-3-ene-1,2-dione
SMILESCc1ccc(-c2c(N[C@H]3CCCc4ccccc43)c(=O)c2=O)cc1
InChIInChI=1S/C21H19NO2/c1-13-9-11-15(12-10-13)18-19(21(24)20(18)23)22-17-8-4-6-14-5-2-3-7-16(14)17/h2-3,5,7,9-12,17,22H,4,6,8H2,1H3/t17-/m0/s1
InChIKeyJKGLUPOJVUNKBR-KRWDZBQOSA-N
XLogP3.75
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2,4,6-trimethylphenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 63448599
N-(2,6-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 65470081
2-methyl-6-(4-methylphenyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrimidin-4-amine
CID 123793614
N-(3-fluoro-5-methylphenyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 79054379
N-(2-ethyl-6-methylphenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 63448457
1-(4-methylphenyl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]methanesulfonamide
CID 92679624
2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)benzene-1,3-dicarbonitrile
CID 133498362
1,3,5-trimethyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)pyrazol-4-amine
CID 43204439
2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 2523881
3-(4-methylphenyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
CID 43915646
(1S)-N-propan-2-yl-1,2,3,4-tetrahydronaphthalen-1-amine;(1R)-N-propan-2-yl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 158216876
N-methyliodanuidyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 166139472

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(4-methylphenyl)-4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]cyclobut-3-ene-1,2-dione (CID 92686716) is 3-(4-methylphenyl)-4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(4-methylphenyl)-4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(4-methylphenyl)-4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]cyclobut-3-ene-1,2-dione is Cc1ccc(-c2c(N[C@H]3CCCc4ccccc43)c(=O)c2=O)cc1.
What is the InChIKey of 3-(4-methylphenyl)-4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]cyclobut-3-ene-1,2-dione?
The InChIKey is JKGLUPOJVUNKBR-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H19NO2/c1-13-9-11-15(12-10-13)18-19(21(24)20(18)23)22-17-8-4-6-14-5-2-3-7-16(14)17/h2-3,5,7,9-12,17,22H,4,6,8H2,1H3/t17-/m0/s1.
What are the key properties of 3-(4-methylphenyl)-4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]cyclobut-3-ene-1,2-dione?
3-(4-methylphenyl)-4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 317.39 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 92686716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).