dimethyl 2,5-bis[4-(diethylamino)anilino]cyclohexa-1,4-diene-1,4-dicarboxylate

C30H40N4O4 — CID 21058615

IUPACdimethyl 2,5-bis[4-(diethylamino)anilino]cyclohexa-1,4-diene-1,4-dicarboxylate
SMILESCCN(CC)c1ccc(NC2=C(C(=O)OC)CC(Nc3ccc(N(CC)CC)cc3)=C(C(=O)OC)C2)cc1
InChIInChI=1S/C30H40N4O4/c1-7-33(8-2)23-15-11-21(12-16-23)31-27-19-26(30(36)38-6)28(20-25(27)29(35)37-5)32-22-13-17-24(18-14-22)34(9-3)10-4/h11-18,31-32H,7-10,19-20H2,1-6H3
InChIKeyDFBMVERNLUCNJR-UHFFFAOYSA-N
MW520.67 g/mol
LogP5.55
Rot. Bonds12

About dimethyl 2,5-bis[4-(diethylamino)anilino]cyclohexa-1,4-diene-1,4-dicarboxylate

dimethyl 2,5-bis[4-(diethylamino)anilino]cyclohexa-1,4-diene-1,4-dicarboxylate (PubChem CID 21058615) has the molecular formula C30H40N4O4 and a molecular weight of 520.67 g/mol. Its IUPAC name is dimethyl 2,5-bis[4-(diethylamino)anilino]cyclohexa-1,4-diene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2,5-bis[4-(diethylamino)anilino]cyclohexa-1,4-diene-1,4-dicarboxylate
PubChem CID21058615
Molecular FormulaC30H40N4O4
Molecular Weight520.67 g/mol
Exact Mass520.30
IUPAC Namedimethyl 2,5-bis[4-(diethylamino)anilino]cyclohexa-1,4-diene-1,4-dicarboxylate
SMILESCCN(CC)c1ccc(NC2=C(C(=O)OC)CC(Nc3ccc(N(CC)CC)cc3)=C(C(=O)OC)C2)cc1
InChIInChI=1S/C30H40N4O4/c1-7-33(8-2)23-15-11-21(12-16-23)31-27-19-26(30(36)38-6)28(20-25(27)29(35)37-5)32-22-13-17-24(18-14-22)34(9-3)10-4/h11-18,31-32H,7-10,19-20H2,1-6H3
InChIKeyDFBMVERNLUCNJR-UHFFFAOYSA-N
XLogP5.55
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.67
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-[4-(diethylamino)anilino]-4-oxobutanoic acid
CID 722023
2-[4-(diethylamino)anilino]acetic acid;dihydrochloride
CID 131880910
3-[4-(diethylamino)anilino]-3-oxopropanoic acid
CID 62230045
1-[4-(diethylamino)phenyl]-3-(4-methoxyphenyl)urea
CID 108866363
methyl 4-[[[4-(diethylamino)benzoyl]amino]carbamoyl]benzoate
CID 9156446
dimethyl 2-(4-cyanoanilino)-5-(4-isocyanoanilino)cyclohexa-1,4-diene-1,4-dicarboxylate
CID 21058660
methyl 4-[[4-[[4-(diethylamino)phenyl]diazenyl]phenyl]diazenyl]benzoate
CID 134310378
[4-(diethylamino)phenyl]urea;hydrochloride
CID 140506859
5-[4-(diethylamino)anilino]pentanoic acid
CID 63180274
3-[4-(diethylamino)-N-propylanilino]propanoic acid
CID 82317732
N-(4-acetamidophenyl)-N'-[4-(diethylamino)phenyl]propanediamide
CID 108956266
1-[4-(diethylamino)phenyl]-3-[4-(dimethylamino)phenyl]urea
CID 23366297

Frequently Asked Questions

What is the IUPAC name of dimethyl 2,5-bis[4-(diethylamino)anilino]cyclohexa-1,4-diene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2,5-bis[4-(diethylamino)anilino]cyclohexa-1,4-diene-1,4-dicarboxylate (CID 21058615) is dimethyl 2,5-bis[4-(diethylamino)anilino]cyclohexa-1,4-diene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2,5-bis[4-(diethylamino)anilino]cyclohexa-1,4-diene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2,5-bis[4-(diethylamino)anilino]cyclohexa-1,4-diene-1,4-dicarboxylate is CCN(CC)c1ccc(NC2=C(C(=O)OC)CC(Nc3ccc(N(CC)CC)cc3)=C(C(=O)OC)C2)cc1.
What is the InChIKey of dimethyl 2,5-bis[4-(diethylamino)anilino]cyclohexa-1,4-diene-1,4-dicarboxylate?
The InChIKey is DFBMVERNLUCNJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4O4/c1-7-33(8-2)23-15-11-21(12-16-23)31-27-19-26(30(36)38-6)28(20-25(27)29(35)37-5)32-22-13-17-24(18-14-22)34(9-3)10-4/h11-18,31-32H,7-10,19-20H2,1-6H3.
What are the key properties of dimethyl 2,5-bis[4-(diethylamino)anilino]cyclohexa-1,4-diene-1,4-dicarboxylate?
dimethyl 2,5-bis[4-(diethylamino)anilino]cyclohexa-1,4-diene-1,4-dicarboxylate has a molecular weight of 520.67 g/mol, XLogP of 5.55, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,5-bis[4-(diethylamino)anilino]cyclohexa-1,4-diene-1,4-dicarboxylate is sourced from PubChem (CID 21058615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).