ethyl 4-[[(E)-4,4-dimethyl-3-oxopent-1-enyl]amino]benzoate

C16H21NO3 — CID 2187665

IUPACethyl 4-[[(E)-4,4-dimethyl-3-oxopent-1-enyl]amino]benzoate
SMILESCCOC(=O)c1ccc(N/C=C/C(=O)C(C)(C)C)cc1
InChIInChI=1S/C16H21NO3/c1-5-20-15(19)12-6-8-13(9-7-12)17-11-10-14(18)16(2,3)4/h6-11,17H,5H2,1-4H3/b11-10+
InChIKeyATZAIINDMGRDPW-ZHACJKMWSA-N
MW275.35 g/mol
LogP3.40
Rot. Bonds5

About ethyl 4-[[(E)-4,4-dimethyl-3-oxopent-1-enyl]amino]benzoate

ethyl 4-[[(E)-4,4-dimethyl-3-oxopent-1-enyl]amino]benzoate (PubChem CID 2187665) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is ethyl 4-[[(E)-4,4-dimethyl-3-oxopent-1-enyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(E)-4,4-dimethyl-3-oxopent-1-enyl]amino]benzoate
PubChem CID2187665
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Nameethyl 4-[[(E)-4,4-dimethyl-3-oxopent-1-enyl]amino]benzoate
SMILESCCOC(=O)c1ccc(N/C=C/C(=O)C(C)(C)C)cc1
InChIInChI=1S/C16H21NO3/c1-5-20-15(19)12-6-8-13(9-7-12)17-11-10-14(18)16(2,3)4/h6-11,17H,5H2,1-4H3/b11-10+
InChIKeyATZAIINDMGRDPW-ZHACJKMWSA-N
XLogP3.40
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Benzocaine
CID 2337
Procaine
CID 4914
Padimate-O
CID 30541
Butyl 4-aminobenzoate
CID 2482
Benzonatate
CID 7699
Tetracaine
CID 5411
Butacaine
CID 2480
Risocaine
CID 7174
Tetracaine Hydrochloride
CID 8695
Ethyl N-methylanthranilate
CID 101365
Ethyl 4-(dimethylamino)benzoate
CID 25127
4-(Hexadecylamino)benzoic acid
CID 47263

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(E)-4,4-dimethyl-3-oxopent-1-enyl]amino]benzoate?
The IUPAC name of ethyl 4-[[(E)-4,4-dimethyl-3-oxopent-1-enyl]amino]benzoate (CID 2187665) is ethyl 4-[[(E)-4,4-dimethyl-3-oxopent-1-enyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(E)-4,4-dimethyl-3-oxopent-1-enyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(E)-4,4-dimethyl-3-oxopent-1-enyl]amino]benzoate is CCOC(=O)c1ccc(N/C=C/C(=O)C(C)(C)C)cc1.
What is the InChIKey of ethyl 4-[[(E)-4,4-dimethyl-3-oxopent-1-enyl]amino]benzoate?
The InChIKey is ATZAIINDMGRDPW-ZHACJKMWSA-N. The full InChI is InChI=1S/C16H21NO3/c1-5-20-15(19)12-6-8-13(9-7-12)17-11-10-14(18)16(2,3)4/h6-11,17H,5H2,1-4H3/b11-10+.
What are the key properties of ethyl 4-[[(E)-4,4-dimethyl-3-oxopent-1-enyl]amino]benzoate?
ethyl 4-[[(E)-4,4-dimethyl-3-oxopent-1-enyl]amino]benzoate has a molecular weight of 275.35 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(E)-4,4-dimethyl-3-oxopent-1-enyl]amino]benzoate is sourced from PubChem (CID 2187665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).