ethyl (Z)-4-[4-chloro-2-(cyclopropylmethylcarbamoyl)anilino]-4-oxobut-2-enoate

C17H19ClN2O4 — CID 66921446

IUPACethyl (Z)-4-[4-chloro-2-(cyclopropylmethylcarbamoyl)anilino]-4-oxobut-2-enoate
SMILESCCOC(=O)/C=C\C(=O)Nc1ccc(Cl)cc1C(=O)NCC1CC1
InChIInChI=1S/C17H19ClN2O4/c1-2-24-16(22)8-7-15(21)20-14-6-5-12(18)9-13(14)17(23)19-10-11-3-4-11/h5-9,11H,2-4,10H2,1H3,(H,19,23)(H,20,21)/b8-7-
InChIKeyINNHZJMFGFSMFS-FPLPWBNLSA-N
MW350.80 g/mol
LogP2.54
Rot. Bonds7

About ethyl (Z)-4-[4-chloro-2-(cyclopropylmethylcarbamoyl)anilino]-4-oxobut-2-enoate

ethyl (Z)-4-[4-chloro-2-(cyclopropylmethylcarbamoyl)anilino]-4-oxobut-2-enoate (PubChem CID 66921446) has the molecular formula C17H19ClN2O4 and a molecular weight of 350.80 g/mol. Its IUPAC name is ethyl (Z)-4-[4-chloro-2-(cyclopropylmethylcarbamoyl)anilino]-4-oxobut-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-4-[4-chloro-2-(cyclopropylmethylcarbamoyl)anilino]-4-oxobut-2-enoate
PubChem CID66921446
Molecular FormulaC17H19ClN2O4
Molecular Weight350.80 g/mol
Exact Mass350.10
IUPAC Nameethyl (Z)-4-[4-chloro-2-(cyclopropylmethylcarbamoyl)anilino]-4-oxobut-2-enoate
SMILESCCOC(=O)/C=C\C(=O)Nc1ccc(Cl)cc1C(=O)NCC1CC1
InChIInChI=1S/C17H19ClN2O4/c1-2-24-16(22)8-7-15(21)20-14-6-5-12(18)9-13(14)17(23)19-10-11-3-4-11/h5-9,11H,2-4,10H2,1H3,(H,19,23)(H,20,21)/b8-7-
InChIKeyINNHZJMFGFSMFS-FPLPWBNLSA-N
XLogP2.54
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.80
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-(cyclopropylmethyl)-2-(ethylamino)benzamide
CID 62173260
2-(2-aminopentanoylamino)-5-chloro-N-(cyclopropylmethyl)benzamide
CID 119282987
5-chloro-2-[[2-(cyclopropylmethylamino)acetyl]amino]-N-ethylbenzamide;hydrochloride
CID 119770124
5-chloro-N-(cyclopropylmethyl)-2-[[2-(2-methoxyethylamino)acetyl]amino]benzamide
CID 119711773
5-chloro-N-(cyclopropylmethyl)-2-[[2-(2-methoxyethylamino)acetyl]amino]benzamide;hydrochloride
CID 119711772
methyl 4-[4-chloro-2-(1-cyclopropylethylcarbamoyl)anilino]-4-oxobut-2-enoate
CID 66737175
5-chloro-N-(cyclohexylmethyl)-2-(ethylamino)benzamide
CID 63500418
ethyl (E)-4-[(2,4-dichlorophenyl)methylamino]-4-oxobut-2-enoate
CID 46762442
2-amino-4-chloro-N-(cyclopropylmethyl)benzamide
CID 16793100
5-chloro-N-(cyclobutylmethyl)-2-(methanesulfonamido)benzamide
CID 49194436
4-chloro-N-[(4-chlorocyclohexyl)methyl]-2-methylbenzamide
CID 106134057
5-chloro-2-(cyclopropylmethylcarbamoylamino)benzoic acid
CID 61182658

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-4-[4-chloro-2-(cyclopropylmethylcarbamoyl)anilino]-4-oxobut-2-enoate?
The IUPAC name of ethyl (Z)-4-[4-chloro-2-(cyclopropylmethylcarbamoyl)anilino]-4-oxobut-2-enoate (CID 66921446) is ethyl (Z)-4-[4-chloro-2-(cyclopropylmethylcarbamoyl)anilino]-4-oxobut-2-enoate.
What is the SMILES notation for ethyl (Z)-4-[4-chloro-2-(cyclopropylmethylcarbamoyl)anilino]-4-oxobut-2-enoate?
The canonical SMILES for ethyl (Z)-4-[4-chloro-2-(cyclopropylmethylcarbamoyl)anilino]-4-oxobut-2-enoate is CCOC(=O)/C=C\C(=O)Nc1ccc(Cl)cc1C(=O)NCC1CC1.
What is the InChIKey of ethyl (Z)-4-[4-chloro-2-(cyclopropylmethylcarbamoyl)anilino]-4-oxobut-2-enoate?
The InChIKey is INNHZJMFGFSMFS-FPLPWBNLSA-N. The full InChI is InChI=1S/C17H19ClN2O4/c1-2-24-16(22)8-7-15(21)20-14-6-5-12(18)9-13(14)17(23)19-10-11-3-4-11/h5-9,11H,2-4,10H2,1H3,(H,19,23)(H,20,21)/b8-7-.
What are the key properties of ethyl (Z)-4-[4-chloro-2-(cyclopropylmethylcarbamoyl)anilino]-4-oxobut-2-enoate?
ethyl (Z)-4-[4-chloro-2-(cyclopropylmethylcarbamoyl)anilino]-4-oxobut-2-enoate has a molecular weight of 350.80 g/mol, XLogP of 2.54, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-4-[4-chloro-2-(cyclopropylmethylcarbamoyl)anilino]-4-oxobut-2-enoate is sourced from PubChem (CID 66921446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).