N-[5-(dibutylamino)-2-[(3E)-2-hydroxy-3-(2-hydroxy-4-methylidenecyclohexa-2,5-dien-1-ylidene)-4-oxocyclobuten-1-yl]phenyl]acetamide

C27H32N2O4 — CID 136988283

IUPACN-[5-(dibutylamino)-2-[(3E)-2-hydroxy-3-(2-hydroxy-4-methylidenecyclohexa-2,5-dien-1-ylidene)-4-oxocyclobuten-1-yl]phenyl]acetamide
SMILESC=c1cc/c(=C2\C(=O)C(c3ccc(N(CCCC)CCCC)cc3NC(C)=O)=C2O)c(O)c1
InChIInChI=1S/C27H32N2O4/c1-5-7-13-29(14-8-6-2)19-10-12-20(22(16-19)28-18(4)30)24-26(32)25(27(24)33)21-11-9-17(3)15-23(21)31/h9-12,15-16,31-32H,3,5-8,13-14H2,1-2,4H3,(H,28,30)/b25-21+
InChIKeyXVUXYMXZWUWVJO-NJNXFGOHSA-N
MW448.56 g/mol
LogP3.87
Rot. Bonds9

About N-[5-(dibutylamino)-2-[(3E)-2-hydroxy-3-(2-hydroxy-4-methylidenecyclohexa-2,5-dien-1-ylidene)-4-oxocyclobuten-1-yl]phenyl]acetamide

N-[5-(dibutylamino)-2-[(3E)-2-hydroxy-3-(2-hydroxy-4-methylidenecyclohexa-2,5-dien-1-ylidene)-4-oxocyclobuten-1-yl]phenyl]acetamide (PubChem CID 136988283) has the molecular formula C27H32N2O4 and a molecular weight of 448.56 g/mol. Its IUPAC name is N-[5-(dibutylamino)-2-[(3E)-2-hydroxy-3-(2-hydroxy-4-methylidenecyclohexa-2,5-dien-1-ylidene)-4-oxocyclobuten-1-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[5-(dibutylamino)-2-[(3E)-2-hydroxy-3-(2-hydroxy-4-methylidenecyclohexa-2,5-dien-1-ylidene)-4-oxocyclobuten-1-yl]phenyl]acetamide
PubChem CID136988283
Molecular FormulaC27H32N2O4
Molecular Weight448.56 g/mol
Exact Mass448.24
IUPAC NameN-[5-(dibutylamino)-2-[(3E)-2-hydroxy-3-(2-hydroxy-4-methylidenecyclohexa-2,5-dien-1-ylidene)-4-oxocyclobuten-1-yl]phenyl]acetamide
SMILESC=c1cc/c(=C2\C(=O)C(c3ccc(N(CCCC)CCCC)cc3NC(C)=O)=C2O)c(O)c1
InChIInChI=1S/C27H32N2O4/c1-5-7-13-29(14-8-6-2)19-10-12-20(22(16-19)28-18(4)30)24-26(32)25(27(24)33)21-11-9-17(3)15-23(21)31/h9-12,15-16,31-32H,3,5-8,13-14H2,1-2,4H3,(H,28,30)/b25-21+
InChIKeyXVUXYMXZWUWVJO-NJNXFGOHSA-N
XLogP3.87
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

Analyze N-[5-(dibutylamino)-2-[(3E)-2-hydroxy-3-(2-hydroxy-4-methylidenecyclohexa-2,5-dien-1-ylidene)-4-oxocyclobuten-1-yl]phenyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(dimethylamino)-2-hydroxyphenyl]-3-hydroxy-4-(2-hydroxy-4-methylidenecyclohexa-2,5-dien-1-ylidene)cyclobut-2-en-1-one
CID 54252198
(5E)-3-[4-[ethyl(2-methoxyethyl)amino]-2-hydroxyphenyl]-4-hydroxy-5-(2-hydroxy-4-methylidenecyclohexa-2,5-dien-1-ylidene)cyclopent-3-ene-1,2-dione
CID 118421960
N-[5-(dibutylamino)-2-methylphenyl]acetamide
CID 148976423
[2-acetamido-4-(dibutylamino)phenyl]sulfamic acid
CID 23382875
N-[2-[(3E)-3-(1-tert-butyl-3-methyl-5-oxopyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]acetamide
CID 154595519
[(6Z)-6-[3-[4-(dioctylamino)-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-pyridinylidene]-dioctylazanium
CID 173464905
N-[5-[bis(3-cyclopentylpropyl)amino]-2-[(3E)-3-(1-tert-butyl-3-methyl-5-oxopyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]phenyl]-2,2-dimethylbutanamide
CID 154595540
N-[2-[3-[2-acetamido-4-(diethylamino)phenyl]-2-chloro-4-oxocyclobut-2-en-1-yl]-5-(diethylamino)phenyl]acetamide
CID 101202553
N-[2-[(3Z)-3-[3-(2-cyclopentylethyl)-1-(dicyclohexylmethyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]acetamide
CID 155648589
(6Z)-3-(dibutylamino)-6-[3-[4-(dibutylamino)-2-hydroxyphenyl]-4-oxo-2-sulfanylcyclobut-2-en-1-ylidene]cyclohexa-2,4-dien-1-one
CID 177401248
N-[2-[3-(1-tert-butyl-3-methyl-5-oxopyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-2,2-dimethylbutanamide
CID 157159004
N-[5-[bis(cyclopentylmethyl)amino]-2-[(3E)-2-hydroxy-3-[3-methyl-5-oxo-1-(2,4,6-trichlorophenyl)pyrazol-4-ylidene]-4-oxocyclobuten-1-yl]phenyl]acetamide
CID 154595441

Frequently Asked Questions

What is the IUPAC name of N-[5-(dibutylamino)-2-[(3E)-2-hydroxy-3-(2-hydroxy-4-methylidenecyclohexa-2,5-dien-1-ylidene)-4-oxocyclobuten-1-yl]phenyl]acetamide?
The IUPAC name of N-[5-(dibutylamino)-2-[(3E)-2-hydroxy-3-(2-hydroxy-4-methylidenecyclohexa-2,5-dien-1-ylidene)-4-oxocyclobuten-1-yl]phenyl]acetamide (CID 136988283) is N-[5-(dibutylamino)-2-[(3E)-2-hydroxy-3-(2-hydroxy-4-methylidenecyclohexa-2,5-dien-1-ylidene)-4-oxocyclobuten-1-yl]phenyl]acetamide.
What is the SMILES notation for N-[5-(dibutylamino)-2-[(3E)-2-hydroxy-3-(2-hydroxy-4-methylidenecyclohexa-2,5-dien-1-ylidene)-4-oxocyclobuten-1-yl]phenyl]acetamide?
The canonical SMILES for N-[5-(dibutylamino)-2-[(3E)-2-hydroxy-3-(2-hydroxy-4-methylidenecyclohexa-2,5-dien-1-ylidene)-4-oxocyclobuten-1-yl]phenyl]acetamide is C=c1cc/c(=C2\C(=O)C(c3ccc(N(CCCC)CCCC)cc3NC(C)=O)=C2O)c(O)c1.
What is the InChIKey of N-[5-(dibutylamino)-2-[(3E)-2-hydroxy-3-(2-hydroxy-4-methylidenecyclohexa-2,5-dien-1-ylidene)-4-oxocyclobuten-1-yl]phenyl]acetamide?
The InChIKey is XVUXYMXZWUWVJO-NJNXFGOHSA-N. The full InChI is InChI=1S/C27H32N2O4/c1-5-7-13-29(14-8-6-2)19-10-12-20(22(16-19)28-18(4)30)24-26(32)25(27(24)33)21-11-9-17(3)15-23(21)31/h9-12,15-16,31-32H,3,5-8,13-14H2,1-2,4H3,(H,28,30)/b25-21+.
What are the key properties of N-[5-(dibutylamino)-2-[(3E)-2-hydroxy-3-(2-hydroxy-4-methylidenecyclohexa-2,5-dien-1-ylidene)-4-oxocyclobuten-1-yl]phenyl]acetamide?
N-[5-(dibutylamino)-2-[(3E)-2-hydroxy-3-(2-hydroxy-4-methylidenecyclohexa-2,5-dien-1-ylidene)-4-oxocyclobuten-1-yl]phenyl]acetamide has a molecular weight of 448.56 g/mol, XLogP of 3.87, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(dibutylamino)-2-[(3E)-2-hydroxy-3-(2-hydroxy-4-methylidenecyclohexa-2,5-dien-1-ylidene)-4-oxocyclobuten-1-yl]phenyl]acetamide is sourced from PubChem (CID 136988283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).