ethyl 4-[[(E)-3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoyl]amino]butanoate

C19H24N2O4 — CID 37254949

IUPACethyl 4-[[(E)-3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)/C=C/c1ccc(C(=O)NC2CC2)cc1
InChIInChI=1S/C19H24N2O4/c1-2-25-18(23)4-3-13-20-17(22)12-7-14-5-8-15(9-6-14)19(24)21-16-10-11-16/h5-9,12,16H,2-4,10-11,13H2,1H3,(H,20,22)(H,21,24)/b12-7+
InChIKeyPUQORVLLKDSJSS-KPKJPENVSA-N
MW344.41 g/mol
LogP2.05
Rot. Bonds9

About ethyl 4-[[(E)-3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoyl]amino]butanoate

ethyl 4-[[(E)-3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoyl]amino]butanoate (PubChem CID 37254949) has the molecular formula C19H24N2O4 and a molecular weight of 344.41 g/mol. Its IUPAC name is ethyl 4-[[(E)-3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[(E)-3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoyl]amino]butanoate
PubChem CID37254949
Molecular FormulaC19H24N2O4
Molecular Weight344.41 g/mol
Exact Mass344.17
IUPAC Nameethyl 4-[[(E)-3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)/C=C/c1ccc(C(=O)NC2CC2)cc1
InChIInChI=1S/C19H24N2O4/c1-2-25-18(23)4-3-13-20-17(22)12-7-14-5-8-15(9-6-14)19(24)21-16-10-11-16/h5-9,12,16H,2-4,10-11,13H2,1H3,(H,20,22)(H,21,24)/b12-7+
InChIKeyPUQORVLLKDSJSS-KPKJPENVSA-N
XLogP2.05
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopropyl-4-[(E)-3-(3-methoxypropylamino)-3-oxoprop-1-enyl]benzamide
CID 35556653
N-cyclopropyl-4-[(E)-3-(3-hydroxypropylamino)-3-oxoprop-1-enyl]benzamide
CID 78854415
N-cyclopropyl-4-[(E)-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]benzamide
CID 35551214
ethyl 3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoate
CID 169480970
N-cyclopropyl-4-[(E)-3-(4-methylpentylamino)-3-oxoprop-1-enyl]benzamide
CID 33077788
N-cyclopropyl-4-[3-[2-(2-methylphenoxy)ethylamino]-3-oxoprop-1-enyl]benzamide
CID 55907831
4-[(E)-3-[[2-(tert-butylamino)-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-cyclopropylbenzamide
CID 35714063
N-cyclopropyl-4-[(E)-3-[2-(4-ethylbenzoyl)hydrazinyl]-3-oxoprop-1-enyl]benzamide
CID 134048452
methyl 4-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]butanoate
CID 115343650
ethyl 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoate
CID 47437704
4-[(E)-3-(cycloheptylamino)-3-oxoprop-1-enyl]-N-cyclopropylbenzamide
CID 35559791
ethyl 4-[3-(3-chlorophenyl)prop-2-enoylamino]butanoate
CID 76872175

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(E)-3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoyl]amino]butanoate?
The IUPAC name of ethyl 4-[[(E)-3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoyl]amino]butanoate (CID 37254949) is ethyl 4-[[(E)-3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[(E)-3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[(E)-3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoyl]amino]butanoate is CCOC(=O)CCCNC(=O)/C=C/c1ccc(C(=O)NC2CC2)cc1.
What is the InChIKey of ethyl 4-[[(E)-3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoyl]amino]butanoate?
The InChIKey is PUQORVLLKDSJSS-KPKJPENVSA-N. The full InChI is InChI=1S/C19H24N2O4/c1-2-25-18(23)4-3-13-20-17(22)12-7-14-5-8-15(9-6-14)19(24)21-16-10-11-16/h5-9,12,16H,2-4,10-11,13H2,1H3,(H,20,22)(H,21,24)/b12-7+.
What are the key properties of ethyl 4-[[(E)-3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoyl]amino]butanoate?
ethyl 4-[[(E)-3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoyl]amino]butanoate has a molecular weight of 344.41 g/mol, XLogP of 2.05, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(E)-3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoyl]amino]butanoate is sourced from PubChem (CID 37254949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).