methyl 3-(4-chlorophenyl)-3-[[(E)-3-(1-ethylimidazol-2-yl)prop-2-enoyl]amino]propanoate

C18H20ClN3O3 — CID 75394653

IUPACmethyl 3-(4-chlorophenyl)-3-[[(E)-3-(1-ethylimidazol-2-yl)prop-2-enoyl]amino]propanoate
SMILESCCn1ccnc1/C=C/C(=O)NC(CC(=O)OC)c1ccc(Cl)cc1
InChIInChI=1S/C18H20ClN3O3/c1-3-22-11-10-20-16(22)8-9-17(23)21-15(12-18(24)25-2)13-4-6-14(19)7-5-13/h4-11,15H,3,12H2,1-2H3,(H,21,23)/b9-8+
InChIKeyDLGYFVBQMBOMHN-CMDGGOBGSA-N
MW361.83 g/mol
LogP2.99
Rot. Bonds7

About methyl 3-(4-chlorophenyl)-3-[[(E)-3-(1-ethylimidazol-2-yl)prop-2-enoyl]amino]propanoate

methyl 3-(4-chlorophenyl)-3-[[(E)-3-(1-ethylimidazol-2-yl)prop-2-enoyl]amino]propanoate (PubChem CID 75394653) has the molecular formula C18H20ClN3O3 and a molecular weight of 361.83 g/mol. Its IUPAC name is methyl 3-(4-chlorophenyl)-3-[[(E)-3-(1-ethylimidazol-2-yl)prop-2-enoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-(4-chlorophenyl)-3-[[(E)-3-(1-ethylimidazol-2-yl)prop-2-enoyl]amino]propanoate
PubChem CID75394653
Molecular FormulaC18H20ClN3O3
Molecular Weight361.83 g/mol
Exact Mass361.12
IUPAC Namemethyl 3-(4-chlorophenyl)-3-[[(E)-3-(1-ethylimidazol-2-yl)prop-2-enoyl]amino]propanoate
SMILESCCn1ccnc1/C=C/C(=O)NC(CC(=O)OC)c1ccc(Cl)cc1
InChIInChI=1S/C18H20ClN3O3/c1-3-22-11-10-20-16(22)8-9-17(23)21-15(12-18(24)25-2)13-4-6-14(19)7-5-13/h4-11,15H,3,12H2,1-2H3,(H,21,23)/b9-8+
InChIKeyDLGYFVBQMBOMHN-CMDGGOBGSA-N
XLogP2.99
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(4-chlorophenyl)-3-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]propanoate
CID 16606215
methyl (3S)-3-acetamido-3-(4-chlorophenyl)propanoate
CID 11391194
methyl (3S)-3-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-3-phenylpropanoate
CID 40938130
methyl 3-(4-chlorophenyl)-3-[[2-(4-chlorophenyl)acetyl]amino]propanoate
CID 60520015
methyl (3R)-3-(4-chlorophenyl)-3-(pyrazine-2-carbonylamino)propanoate
CID 27700837
methyl (3S)-3-[[2-(benzotriazol-1-yl)acetyl]amino]-3-(4-chlorophenyl)propanoate
CID 51532512
methyl (3R)-3-(4-chlorophenyl)-3-[(1-methylpyrazole-4-carbonyl)amino]propanoate
CID 38163674
methyl 3-(4-bromophenyl)-3-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]propanoate
CID 42920394
(E)-4-[1-(4-chlorophenyl)propylamino]-4-oxobut-2-enoic acid
CID 54867988
methyl 3-(4-chlorophenyl)-3-(pyridine-3-carbonylamino)propanoate
CID 45139943
ethyl 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-3-(3-methoxyphenyl)propanoate
CID 55876804
methyl 3-(4-bromophenyl)-3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]propanoate
CID 134015817

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-chlorophenyl)-3-[[(E)-3-(1-ethylimidazol-2-yl)prop-2-enoyl]amino]propanoate?
The IUPAC name of methyl 3-(4-chlorophenyl)-3-[[(E)-3-(1-ethylimidazol-2-yl)prop-2-enoyl]amino]propanoate (CID 75394653) is methyl 3-(4-chlorophenyl)-3-[[(E)-3-(1-ethylimidazol-2-yl)prop-2-enoyl]amino]propanoate.
What is the SMILES notation for methyl 3-(4-chlorophenyl)-3-[[(E)-3-(1-ethylimidazol-2-yl)prop-2-enoyl]amino]propanoate?
The canonical SMILES for methyl 3-(4-chlorophenyl)-3-[[(E)-3-(1-ethylimidazol-2-yl)prop-2-enoyl]amino]propanoate is CCn1ccnc1/C=C/C(=O)NC(CC(=O)OC)c1ccc(Cl)cc1.
What is the InChIKey of methyl 3-(4-chlorophenyl)-3-[[(E)-3-(1-ethylimidazol-2-yl)prop-2-enoyl]amino]propanoate?
The InChIKey is DLGYFVBQMBOMHN-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H20ClN3O3/c1-3-22-11-10-20-16(22)8-9-17(23)21-15(12-18(24)25-2)13-4-6-14(19)7-5-13/h4-11,15H,3,12H2,1-2H3,(H,21,23)/b9-8+.
What are the key properties of methyl 3-(4-chlorophenyl)-3-[[(E)-3-(1-ethylimidazol-2-yl)prop-2-enoyl]amino]propanoate?
methyl 3-(4-chlorophenyl)-3-[[(E)-3-(1-ethylimidazol-2-yl)prop-2-enoyl]amino]propanoate has a molecular weight of 361.83 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-chlorophenyl)-3-[[(E)-3-(1-ethylimidazol-2-yl)prop-2-enoyl]amino]propanoate is sourced from PubChem (CID 75394653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).