ethyl 4-chloro-2-(1-phenylethenylamino)butanoate

C14H18ClNO2 — CID 170085291

IUPACethyl 4-chloro-2-(1-phenylethenylamino)butanoate
SMILESC=C(NC(CCCl)C(=O)OCC)c1ccccc1
InChIInChI=1S/C14H18ClNO2/c1-3-18-14(17)13(9-10-15)16-11(2)12-7-5-4-6-8-12/h4-8,13,16H,2-3,9-10H2,1H3
InChIKeyQJWXHIDPJVCULJ-UHFFFAOYSA-N
MW267.76 g/mol
LogP2.81
Rot. Bonds7

About ethyl 4-chloro-2-(1-phenylethenylamino)butanoate

ethyl 4-chloro-2-(1-phenylethenylamino)butanoate (PubChem CID 170085291) has the molecular formula C14H18ClNO2 and a molecular weight of 267.76 g/mol. Its IUPAC name is ethyl 4-chloro-2-(1-phenylethenylamino)butanoate.

Molecular Properties

Compound Nameethyl 4-chloro-2-(1-phenylethenylamino)butanoate
PubChem CID170085291
Molecular FormulaC14H18ClNO2
Molecular Weight267.76 g/mol
Exact Mass267.10
IUPAC Nameethyl 4-chloro-2-(1-phenylethenylamino)butanoate
SMILESC=C(NC(CCCl)C(=O)OCC)c1ccccc1
InChIInChI=1S/C14H18ClNO2/c1-3-18-14(17)13(9-10-15)16-11(2)12-7-5-4-6-8-12/h4-8,13,16H,2-3,9-10H2,1H3
InChIKeyQJWXHIDPJVCULJ-UHFFFAOYSA-N
XLogP2.81
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-4-chloro-2-(methoxycarbonylamino)butanoate;hydrochloride
CID 170946491
ethyl 2-(1-phenylethenylamino)acetate
CID 142204564
ethyl 2-benzamido-4-methylpentanoate
CID 12773376
ethyl 2-oxo-2-[2-(1-phenylethenyl)hydrazinyl]acetate
CID 2274410
ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylpentanoate
CID 10472126
ethyl (2R)-2-(benzhydrylamino)-4-phenylpent-4-enoate
CID 58666213
ethyl (2R)-2-hydroxy-4-phenylpent-4-enoate
CID 11020407
ethyl (2S)-2-benzamido-5-(diaminomethylideneamino)pentanoate chloride
CID 45108589
chloroethane;ethyl benzoate
CID 91175503
tert-butyl-[[(2R)-1-ethoxy-1-oxo-4-phenylpent-4-en-2-yl]amino]-hydroxysulfanium
CID 143200350
ethyl 2-[[(S)-tert-butylsulfinyl]amino]-4-phenylpent-4-enoate
CID 11602245
ethyl 2-benzoyl-3-(carbamoylamino)-4,4,4-trichlorobutanoate
CID 102170302

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-2-(1-phenylethenylamino)butanoate?
The IUPAC name of ethyl 4-chloro-2-(1-phenylethenylamino)butanoate (CID 170085291) is ethyl 4-chloro-2-(1-phenylethenylamino)butanoate.
What is the SMILES notation for ethyl 4-chloro-2-(1-phenylethenylamino)butanoate?
The canonical SMILES for ethyl 4-chloro-2-(1-phenylethenylamino)butanoate is C=C(NC(CCCl)C(=O)OCC)c1ccccc1.
What is the InChIKey of ethyl 4-chloro-2-(1-phenylethenylamino)butanoate?
The InChIKey is QJWXHIDPJVCULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO2/c1-3-18-14(17)13(9-10-15)16-11(2)12-7-5-4-6-8-12/h4-8,13,16H,2-3,9-10H2,1H3.
What are the key properties of ethyl 4-chloro-2-(1-phenylethenylamino)butanoate?
ethyl 4-chloro-2-(1-phenylethenylamino)butanoate has a molecular weight of 267.76 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-2-(1-phenylethenylamino)butanoate is sourced from PubChem (CID 170085291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).