methyl 1-[(Z)-4-chloro-3-methylpent-3-enyl]-4-(N-propanoylanilino)piperidine-3-carboxylate

C22H31ClN2O3 — CID 3074356

IUPACmethyl 1-[(Z)-4-chloro-3-methylpent-3-enyl]-4-(N-propanoylanilino)piperidine-3-carboxylate
SMILESCCC(=O)N(c1ccccc1)C1CCN(CC/C(C)=C(/C)Cl)CC1C(=O)OC
InChIInChI=1S/C22H31ClN2O3/c1-5-21(26)25(18-9-7-6-8-10-18)20-12-14-24(13-11-16(2)17(3)23)15-19(20)22(27)28-4/h6-10,19-20H,5,11-15H2,1-4H3/b17-16-
InChIKeySSNYLCDPBASQER-MSUUIHNZSA-N
MW406.95 g/mol
LogP4.22
Rot. Bonds7

About methyl 1-[(Z)-4-chloro-3-methylpent-3-enyl]-4-(N-propanoylanilino)piperidine-3-carboxylate

methyl 1-[(Z)-4-chloro-3-methylpent-3-enyl]-4-(N-propanoylanilino)piperidine-3-carboxylate (PubChem CID 3074356) has the molecular formula C22H31ClN2O3 and a molecular weight of 406.95 g/mol. Its IUPAC name is methyl 1-[(Z)-4-chloro-3-methylpent-3-enyl]-4-(N-propanoylanilino)piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(Z)-4-chloro-3-methylpent-3-enyl]-4-(N-propanoylanilino)piperidine-3-carboxylate
PubChem CID3074356
Molecular FormulaC22H31ClN2O3
Molecular Weight406.95 g/mol
Exact Mass406.20
IUPAC Namemethyl 1-[(Z)-4-chloro-3-methylpent-3-enyl]-4-(N-propanoylanilino)piperidine-3-carboxylate
SMILESCCC(=O)N(c1ccccc1)C1CCN(CC/C(C)=C(/C)Cl)CC1C(=O)OC
InChIInChI=1S/C22H31ClN2O3/c1-5-21(26)25(18-9-7-6-8-10-18)20-12-14-24(13-11-16(2)17(3)23)15-19(20)22(27)28-4/h6-10,19-20H,5,11-15H2,1-4H3/b17-16-
InChIKeySSNYLCDPBASQER-MSUUIHNZSA-N
XLogP4.22
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.95
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 1-[(Z)-4-chloro-3-methylpent-3-enyl]-4-(N-propanoylanilino)piperidine-3-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(Z)-4-chloro-3-methylpent-3-enyl]-4-(N-propanoylanilino)piperidine-3-carboxylate?
The IUPAC name of methyl 1-[(Z)-4-chloro-3-methylpent-3-enyl]-4-(N-propanoylanilino)piperidine-3-carboxylate (CID 3074356) is methyl 1-[(Z)-4-chloro-3-methylpent-3-enyl]-4-(N-propanoylanilino)piperidine-3-carboxylate.
What is the SMILES notation for methyl 1-[(Z)-4-chloro-3-methylpent-3-enyl]-4-(N-propanoylanilino)piperidine-3-carboxylate?
The canonical SMILES for methyl 1-[(Z)-4-chloro-3-methylpent-3-enyl]-4-(N-propanoylanilino)piperidine-3-carboxylate is CCC(=O)N(c1ccccc1)C1CCN(CC/C(C)=C(/C)Cl)CC1C(=O)OC.
What is the InChIKey of methyl 1-[(Z)-4-chloro-3-methylpent-3-enyl]-4-(N-propanoylanilino)piperidine-3-carboxylate?
The InChIKey is SSNYLCDPBASQER-MSUUIHNZSA-N. The full InChI is InChI=1S/C22H31ClN2O3/c1-5-21(26)25(18-9-7-6-8-10-18)20-12-14-24(13-11-16(2)17(3)23)15-19(20)22(27)28-4/h6-10,19-20H,5,11-15H2,1-4H3/b17-16-.
What are the key properties of methyl 1-[(Z)-4-chloro-3-methylpent-3-enyl]-4-(N-propanoylanilino)piperidine-3-carboxylate?
methyl 1-[(Z)-4-chloro-3-methylpent-3-enyl]-4-(N-propanoylanilino)piperidine-3-carboxylate has a molecular weight of 406.95 g/mol, XLogP of 4.22, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(Z)-4-chloro-3-methylpent-3-enyl]-4-(N-propanoylanilino)piperidine-3-carboxylate is sourced from PubChem (CID 3074356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).