N,N-dimethylformamide;3-(2-hydroxy-3-methylanilino)-4-[(1-phenylcyclopentyl)amino]cyclobut-3-ene-1,2-dione

C25H29N3O4 — CID 142180798

IUPACN,N-dimethylformamide;3-(2-hydroxy-3-methylanilino)-4-[(1-phenylcyclopentyl)amino]cyclobut-3-ene-1,2-dione
SMILESCN(C)C=O.Cc1cccc(Nc2c(NC3(c4ccccc4)CCCC3)c(=O)c2=O)c1O
InChIInChI=1S/C22H22N2O3.C3H7NO/c1-14-8-7-11-16(19(14)25)23-17-18(21(27)20(17)26)24-22(12-5-6-13-22)15-9-3-2-4-10-15;1-4(2)3-5/h2-4,7-11,23-25H,5-6,12-13H2,1H3;3H,1-2H3
InChIKeyJNBVQMLMTNFEBZ-UHFFFAOYSA-N
MW435.52 g/mol
LogP3.63
Rot. Bonds6

About N,N-dimethylformamide;3-(2-hydroxy-3-methylanilino)-4-[(1-phenylcyclopentyl)amino]cyclobut-3-ene-1,2-dione

N,N-dimethylformamide;3-(2-hydroxy-3-methylanilino)-4-[(1-phenylcyclopentyl)amino]cyclobut-3-ene-1,2-dione (PubChem CID 142180798) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is N,N-dimethylformamide;3-(2-hydroxy-3-methylanilino)-4-[(1-phenylcyclopentyl)amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound NameN,N-dimethylformamide;3-(2-hydroxy-3-methylanilino)-4-[(1-phenylcyclopentyl)amino]cyclobut-3-ene-1,2-dione
PubChem CID142180798
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC NameN,N-dimethylformamide;3-(2-hydroxy-3-methylanilino)-4-[(1-phenylcyclopentyl)amino]cyclobut-3-ene-1,2-dione
SMILESCN(C)C=O.Cc1cccc(Nc2c(NC3(c4ccccc4)CCCC3)c(=O)c2=O)c1O
InChIInChI=1S/C22H22N2O3.C3H7NO/c1-14-8-7-11-16(19(14)25)23-17-18(21(27)20(17)26)24-22(12-5-6-13-22)15-9-3-2-4-10-15;1-4(2)3-5/h2-4,7-11,23-25H,5-6,12-13H2,1H3;3H,1-2H3
InChIKeyJNBVQMLMTNFEBZ-UHFFFAOYSA-N
XLogP3.63
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethylformamide;3-(2-hydroxy-3-methylanilino)-4-[(1-phenylcyclopentyl)amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of N,N-dimethylformamide;3-(2-hydroxy-3-methylanilino)-4-[(1-phenylcyclopentyl)amino]cyclobut-3-ene-1,2-dione (CID 142180798) is N,N-dimethylformamide;3-(2-hydroxy-3-methylanilino)-4-[(1-phenylcyclopentyl)amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for N,N-dimethylformamide;3-(2-hydroxy-3-methylanilino)-4-[(1-phenylcyclopentyl)amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for N,N-dimethylformamide;3-(2-hydroxy-3-methylanilino)-4-[(1-phenylcyclopentyl)amino]cyclobut-3-ene-1,2-dione is CN(C)C=O.Cc1cccc(Nc2c(NC3(c4ccccc4)CCCC3)c(=O)c2=O)c1O.
What is the InChIKey of N,N-dimethylformamide;3-(2-hydroxy-3-methylanilino)-4-[(1-phenylcyclopentyl)amino]cyclobut-3-ene-1,2-dione?
The InChIKey is JNBVQMLMTNFEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3.C3H7NO/c1-14-8-7-11-16(19(14)25)23-17-18(21(27)20(17)26)24-22(12-5-6-13-22)15-9-3-2-4-10-15;1-4(2)3-5/h2-4,7-11,23-25H,5-6,12-13H2,1H3;3H,1-2H3.
What are the key properties of N,N-dimethylformamide;3-(2-hydroxy-3-methylanilino)-4-[(1-phenylcyclopentyl)amino]cyclobut-3-ene-1,2-dione?
N,N-dimethylformamide;3-(2-hydroxy-3-methylanilino)-4-[(1-phenylcyclopentyl)amino]cyclobut-3-ene-1,2-dione has a molecular weight of 435.52 g/mol, XLogP of 3.63, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethylformamide;3-(2-hydroxy-3-methylanilino)-4-[(1-phenylcyclopentyl)amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 142180798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).