3-[(3-chloro-2-methylphenyl)methylamino]-4-(2-methylbutan-2-ylamino)cyclobut-3-ene-1,2-dione

C17H21ClN2O2 — CID 54146838

IUPAC3-[(3-chloro-2-methylphenyl)methylamino]-4-(2-methylbutan-2-ylamino)cyclobut-3-ene-1,2-dione
SMILESCCC(C)(C)Nc1c(NCc2cccc(Cl)c2C)c(=O)c1=O
InChIInChI=1S/C17H21ClN2O2/c1-5-17(3,4)20-14-13(15(21)16(14)22)19-9-11-7-6-8-12(18)10(11)2/h6-8,19-20H,5,9H2,1-4H3
InChIKeyOEYWMISUAGIYIZ-UHFFFAOYSA-N
MW320.82 g/mol
LogP3.46
Rot. Bonds6

About 3-[(3-chloro-2-methylphenyl)methylamino]-4-(2-methylbutan-2-ylamino)cyclobut-3-ene-1,2-dione

3-[(3-chloro-2-methylphenyl)methylamino]-4-(2-methylbutan-2-ylamino)cyclobut-3-ene-1,2-dione (PubChem CID 54146838) has the molecular formula C17H21ClN2O2 and a molecular weight of 320.82 g/mol. Its IUPAC name is 3-[(3-chloro-2-methylphenyl)methylamino]-4-(2-methylbutan-2-ylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[(3-chloro-2-methylphenyl)methylamino]-4-(2-methylbutan-2-ylamino)cyclobut-3-ene-1,2-dione
PubChem CID54146838
Molecular FormulaC17H21ClN2O2
Molecular Weight320.82 g/mol
Exact Mass320.13
IUPAC Name3-[(3-chloro-2-methylphenyl)methylamino]-4-(2-methylbutan-2-ylamino)cyclobut-3-ene-1,2-dione
SMILESCCC(C)(C)Nc1c(NCc2cccc(Cl)c2C)c(=O)c1=O
InChIInChI=1S/C17H21ClN2O2/c1-5-17(3,4)20-14-13(15(21)16(14)22)19-9-11-7-6-8-12(18)10(11)2/h6-8,19-20H,5,9H2,1-4H3
InChIKeyOEYWMISUAGIYIZ-UHFFFAOYSA-N
XLogP3.46
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.82
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-2-N-(2-methylbutan-2-yl)benzene-1,2-diamine
CID 29066258
3-[(2-chlorophenyl)methylamino]-4-(furan-2-ylmethylamino)cyclobut-3-ene-1,2-dione
CID 53370205
N-[(2,6-dichlorophenyl)methyl]-2-ethyl-6-methylaniline
CID 63448215
(3-chloro-2-methylphenyl)methylurea
CID 118069885
N-[(2,6-dichlorophenyl)methyl]-2-methylbutan-2-amine;hydrochloride
CID 17206538
3-chloro-2-N-[(2-ethylphenyl)methyl]benzene-1,2-diamine
CID 64680255
2-(3-chloro-2-methylanilino)-N-(2-methylbutan-2-yl)propanamide
CID 43113422
N-[(3-chloro-2-methylphenyl)methyl]-2-methylimidazo[1,2-a]pyridin-8-amine
CID 139920094
2-[(2-chlorophenyl)methylamino]-4-methyl-1H-pyrimidin-6-one
CID 135764107
N-[(2-chlorophenyl)methyl]-3-ethyl-4-methylaniline
CID 114250155
N-[(3-chloro-2-methylphenyl)methyl]-4-methylbenzenesulfonamide
CID 58009712
2-[(3-chloro-2-methylphenyl)methyl]isoindole-1,3-dione
CID 59323393

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-2-methylphenyl)methylamino]-4-(2-methylbutan-2-ylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[(3-chloro-2-methylphenyl)methylamino]-4-(2-methylbutan-2-ylamino)cyclobut-3-ene-1,2-dione (CID 54146838) is 3-[(3-chloro-2-methylphenyl)methylamino]-4-(2-methylbutan-2-ylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[(3-chloro-2-methylphenyl)methylamino]-4-(2-methylbutan-2-ylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[(3-chloro-2-methylphenyl)methylamino]-4-(2-methylbutan-2-ylamino)cyclobut-3-ene-1,2-dione is CCC(C)(C)Nc1c(NCc2cccc(Cl)c2C)c(=O)c1=O.
What is the InChIKey of 3-[(3-chloro-2-methylphenyl)methylamino]-4-(2-methylbutan-2-ylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is OEYWMISUAGIYIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O2/c1-5-17(3,4)20-14-13(15(21)16(14)22)19-9-11-7-6-8-12(18)10(11)2/h6-8,19-20H,5,9H2,1-4H3.
What are the key properties of 3-[(3-chloro-2-methylphenyl)methylamino]-4-(2-methylbutan-2-ylamino)cyclobut-3-ene-1,2-dione?
3-[(3-chloro-2-methylphenyl)methylamino]-4-(2-methylbutan-2-ylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 320.82 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-2-methylphenyl)methylamino]-4-(2-methylbutan-2-ylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 54146838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).