1-(6-phenoxy-2-pyridinyl)ethyl 2-[[(Z)-3-chlorobut-2-enyl]amino]-3-methylbutanoate

C22H27ClN2O3 — CID 88718056

IUPAC1-(6-phenoxy-2-pyridinyl)ethyl 2-[[(Z)-3-chlorobut-2-enyl]amino]-3-methylbutanoate
SMILESC/C(Cl)=C/CNC(C(=O)OC(C)c1cccc(Oc2ccccc2)n1)C(C)C
InChIInChI=1S/C22H27ClN2O3/c1-15(2)21(24-14-13-16(3)23)22(26)27-17(4)19-11-8-12-20(25-19)28-18-9-6-5-7-10-18/h5-13,15,17,21,24H,14H2,1-4H3/b16-13-
InChIKeyYCPFTBASDQBMGZ-SSZFMOIBSA-N
MW402.92 g/mol
LogP5.23
Rot. Bonds9

About 1-(6-phenoxy-2-pyridinyl)ethyl 2-[[(Z)-3-chlorobut-2-enyl]amino]-3-methylbutanoate

1-(6-phenoxy-2-pyridinyl)ethyl 2-[[(Z)-3-chlorobut-2-enyl]amino]-3-methylbutanoate (PubChem CID 88718056) has the molecular formula C22H27ClN2O3 and a molecular weight of 402.92 g/mol. Its IUPAC name is 1-(6-phenoxy-2-pyridinyl)ethyl 2-[[(Z)-3-chlorobut-2-enyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Name1-(6-phenoxy-2-pyridinyl)ethyl 2-[[(Z)-3-chlorobut-2-enyl]amino]-3-methylbutanoate
PubChem CID88718056
Molecular FormulaC22H27ClN2O3
Molecular Weight402.92 g/mol
Exact Mass402.17
IUPAC Name1-(6-phenoxy-2-pyridinyl)ethyl 2-[[(Z)-3-chlorobut-2-enyl]amino]-3-methylbutanoate
SMILESC/C(Cl)=C/CNC(C(=O)OC(C)c1cccc(Oc2ccccc2)n1)C(C)C
InChIInChI=1S/C22H27ClN2O3/c1-15(2)21(24-14-13-16(3)23)22(26)27-17(4)19-11-8-12-20(25-19)28-18-9-6-5-7-10-18/h5-13,15,17,21,24H,14H2,1-4H3/b16-13-
InChIKeyYCPFTBASDQBMGZ-SSZFMOIBSA-N
XLogP5.23
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.92
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(6-phenoxy-2-pyridinyl)ethyl 2-[[(Z)-3-chlorobut-2-enyl]amino]-3-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(6-phenoxy-2-pyridinyl)prop-2-ynyl 2-[[(Z)-3-chlorobut-2-enyl]amino]-3-methylbutanoate
CID 88718090
[cyano-(6-phenoxy-2-pyridinyl)methyl] 2-anilino-3-methylbutanoate
CID 70590647
[cyano-(6-phenoxy-2-pyridinyl)methyl] 2-(2-chloroanilino)-3-methylbutanoate
CID 54007201
1-[6-(4-fluorophenoxy)-2-pyridinyl]ethyl 4-(4-fluorophenyl)-2-propan-2-ylbut-3-enoate
CID 54316819
1-(6-phenoxy-2-pyridinyl)prop-2-ynyl 5,5-dichloro-3-methyl-2-propan-2-ylpent-4-enoate
CID 88754147
[2,2,2-trifluoro-1-(6-phenoxy-2-pyridinyl)ethyl] N-(1-phenylethyl)carbamate
CID 14074449
1-(6-phenoxy-2-pyridinyl)ethanethiol
CID 13002991
[cyano-(6-phenoxy-2-pyridinyl)methyl] 2-anilino-3-methylbutanoate;[cyano-(6-phenoxy-2-pyridinyl)methyl] 3-methyl-2-(4-methylsulfanylanilino)butanoate
CID 70590646
[cyano-(6-phenoxy-2-pyridinyl)methyl] 5,5-dichloro-2-cyclopropyl-3-methylpent-4-enoate
CID 88751979
(1R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethyl-1-[(1S)-2,2,2-trifluoro-1-(6-phenoxy-2-pyridinyl)ethyl]cyclopropane-1-carboxylic acid
CID 173405862
2-amino-3-methyl-5-(6-phenoxy-2-pyridinyl)pentanoic acid
CID 57138403
trans-[cyano-(6-phenoxy-2-pyridinyl)methyl] (1S,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 173404670

Frequently Asked Questions

What is the IUPAC name of 1-(6-phenoxy-2-pyridinyl)ethyl 2-[[(Z)-3-chlorobut-2-enyl]amino]-3-methylbutanoate?
The IUPAC name of 1-(6-phenoxy-2-pyridinyl)ethyl 2-[[(Z)-3-chlorobut-2-enyl]amino]-3-methylbutanoate (CID 88718056) is 1-(6-phenoxy-2-pyridinyl)ethyl 2-[[(Z)-3-chlorobut-2-enyl]amino]-3-methylbutanoate.
What is the SMILES notation for 1-(6-phenoxy-2-pyridinyl)ethyl 2-[[(Z)-3-chlorobut-2-enyl]amino]-3-methylbutanoate?
The canonical SMILES for 1-(6-phenoxy-2-pyridinyl)ethyl 2-[[(Z)-3-chlorobut-2-enyl]amino]-3-methylbutanoate is C/C(Cl)=C/CNC(C(=O)OC(C)c1cccc(Oc2ccccc2)n1)C(C)C.
What is the InChIKey of 1-(6-phenoxy-2-pyridinyl)ethyl 2-[[(Z)-3-chlorobut-2-enyl]amino]-3-methylbutanoate?
The InChIKey is YCPFTBASDQBMGZ-SSZFMOIBSA-N. The full InChI is InChI=1S/C22H27ClN2O3/c1-15(2)21(24-14-13-16(3)23)22(26)27-17(4)19-11-8-12-20(25-19)28-18-9-6-5-7-10-18/h5-13,15,17,21,24H,14H2,1-4H3/b16-13-.
What are the key properties of 1-(6-phenoxy-2-pyridinyl)ethyl 2-[[(Z)-3-chlorobut-2-enyl]amino]-3-methylbutanoate?
1-(6-phenoxy-2-pyridinyl)ethyl 2-[[(Z)-3-chlorobut-2-enyl]amino]-3-methylbutanoate has a molecular weight of 402.92 g/mol, XLogP of 5.23, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-phenoxy-2-pyridinyl)ethyl 2-[[(Z)-3-chlorobut-2-enyl]amino]-3-methylbutanoate is sourced from PubChem (CID 88718056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).