dimethyl (E)-2-[2-[(4-ethylcyclohexyl)carbamoyl]anilino]but-2-enedioate

C21H28N2O5 — CID 168570065

IUPACdimethyl (E)-2-[2-[(4-ethylcyclohexyl)carbamoyl]anilino]but-2-enedioate
SMILESCCC1CCC(NC(=O)c2ccccc2N/C(=C/C(=O)OC)C(=O)OC)CC1
InChIInChI=1S/C21H28N2O5/c1-4-14-9-11-15(12-10-14)22-20(25)16-7-5-6-8-17(16)23-18(21(26)28-3)13-19(24)27-2/h5-8,13-15,23H,4,9-12H2,1-3H3,(H,22,25)/b18-13+
InChIKeyRWXXIOYHIRGTPV-QGOAFFKASA-N
MW388.46 g/mol
LogP3.03
Rot. Bonds7

About dimethyl (E)-2-[2-[(4-ethylcyclohexyl)carbamoyl]anilino]but-2-enedioate

dimethyl (E)-2-[2-[(4-ethylcyclohexyl)carbamoyl]anilino]but-2-enedioate (PubChem CID 168570065) has the molecular formula C21H28N2O5 and a molecular weight of 388.46 g/mol. Its IUPAC name is dimethyl (E)-2-[2-[(4-ethylcyclohexyl)carbamoyl]anilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[2-[(4-ethylcyclohexyl)carbamoyl]anilino]but-2-enedioate
PubChem CID168570065
Molecular FormulaC21H28N2O5
Molecular Weight388.46 g/mol
Exact Mass388.20
IUPAC Namedimethyl (E)-2-[2-[(4-ethylcyclohexyl)carbamoyl]anilino]but-2-enedioate
SMILESCCC1CCC(NC(=O)c2ccccc2N/C(=C/C(=O)OC)C(=O)OC)CC1
InChIInChI=1S/C21H28N2O5/c1-4-14-9-11-15(12-10-14)22-20(25)16-7-5-6-8-17(16)23-18(21(26)28-3)13-19(24)27-2/h5-8,13-15,23H,4,9-12H2,1-3H3,(H,22,25)/b18-13+
InChIKeyRWXXIOYHIRGTPV-QGOAFFKASA-N
XLogP3.03
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dimethyl (E)-2-(2-methoxycarbonylanilino)but-2-enedioate
CID 168566533
2-(butanoylamino)-N-cyclopropylbenzamide
CID 31824279
2-[(3-amino-2-methoxypropanoyl)amino]-N-cyclopropylbenzamide
CID 106111162
dimethyl 3-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]benzene-1,2-dicarboxylate
CID 168566495
dimethyl (Z)-2-(2-iodoanilino)but-2-enedioate
CID 14867928
2-[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethoxy]acetic acid
CID 60662463
N-[2-(cyclopropylcarbamoyl)phenyl]-3,4-dipropoxybenzamide
CID 34282702
2-[(2-cyclohexylacetyl)amino]-N-cyclopropylbenzamide
CID 34280929
dimethyl (E)-2-[4-[3-(cyclopropylamino)-3-oxopropyl]anilino]but-2-enedioate
CID 168566316
2-(ethylamino)-N-(4-methylcyclohexyl)benzamide
CID 62171591
2-methoxy-N-[4-[[4-[(2-methoxybenzoyl)amino]cyclohexyl]methyl]cyclohexyl]benzamide
CID 5173361
N-[(4-ethylcyclohexyl)methyl]-2-hydrazinylbenzamide
CID 62241479

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[2-[(4-ethylcyclohexyl)carbamoyl]anilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[2-[(4-ethylcyclohexyl)carbamoyl]anilino]but-2-enedioate (CID 168570065) is dimethyl (E)-2-[2-[(4-ethylcyclohexyl)carbamoyl]anilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[2-[(4-ethylcyclohexyl)carbamoyl]anilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[2-[(4-ethylcyclohexyl)carbamoyl]anilino]but-2-enedioate is CCC1CCC(NC(=O)c2ccccc2N/C(=C/C(=O)OC)C(=O)OC)CC1.
What is the InChIKey of dimethyl (E)-2-[2-[(4-ethylcyclohexyl)carbamoyl]anilino]but-2-enedioate?
The InChIKey is RWXXIOYHIRGTPV-QGOAFFKASA-N. The full InChI is InChI=1S/C21H28N2O5/c1-4-14-9-11-15(12-10-14)22-20(25)16-7-5-6-8-17(16)23-18(21(26)28-3)13-19(24)27-2/h5-8,13-15,23H,4,9-12H2,1-3H3,(H,22,25)/b18-13+.
What are the key properties of dimethyl (E)-2-[2-[(4-ethylcyclohexyl)carbamoyl]anilino]but-2-enedioate?
dimethyl (E)-2-[2-[(4-ethylcyclohexyl)carbamoyl]anilino]but-2-enedioate has a molecular weight of 388.46 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[2-[(4-ethylcyclohexyl)carbamoyl]anilino]but-2-enedioate is sourced from PubChem (CID 168570065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).