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

C21H29ClN2O3 — CID 6448987

IUPACmethyl 1-[(Z)-4-chloropent-3-enyl]-4-(N-propanoylanilino)piperidine-3-carboxylate
SMILESCCC(=O)N(c1ccccc1)C1CCN(CC/C=C(/C)Cl)CC1C(=O)OC
InChIInChI=1S/C21H29ClN2O3/c1-4-20(25)24(17-10-6-5-7-11-17)19-12-14-23(13-8-9-16(2)22)15-18(19)21(26)27-3/h5-7,9-11,18-19H,4,8,12-15H2,1-3H3/b16-9-
InChIKeyRKFRIVQTUBFGFM-SXGWCWSVSA-N
MW392.93 g/mol
LogP3.83
Rot. Bonds7

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

methyl 1-[(Z)-4-chloropent-3-enyl]-4-(N-propanoylanilino)piperidine-3-carboxylate (PubChem CID 6448987) has the molecular formula C21H29ClN2O3 and a molecular weight of 392.93 g/mol. Its IUPAC name is methyl 1-[(Z)-4-chloropent-3-enyl]-4-(N-propanoylanilino)piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(Z)-4-chloropent-3-enyl]-4-(N-propanoylanilino)piperidine-3-carboxylate
PubChem CID6448987
Molecular FormulaC21H29ClN2O3
Molecular Weight392.93 g/mol
Exact Mass392.19
IUPAC Namemethyl 1-[(Z)-4-chloropent-3-enyl]-4-(N-propanoylanilino)piperidine-3-carboxylate
SMILESCCC(=O)N(c1ccccc1)C1CCN(CC/C=C(/C)Cl)CC1C(=O)OC
InChIInChI=1S/C21H29ClN2O3/c1-4-20(25)24(17-10-6-5-7-11-17)19-12-14-23(13-8-9-16(2)22)15-18(19)21(26)27-3/h5-7,9-11,18-19H,4,8,12-15H2,1-3H3/b16-9-
InChIKeyRKFRIVQTUBFGFM-SXGWCWSVSA-N
XLogP3.83
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.93
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(Z)-4-chloropent-3-enyl]-4-(N-propanoylanilino)piperidine-3-carboxylate?
The IUPAC name of methyl 1-[(Z)-4-chloropent-3-enyl]-4-(N-propanoylanilino)piperidine-3-carboxylate (CID 6448987) is methyl 1-[(Z)-4-chloropent-3-enyl]-4-(N-propanoylanilino)piperidine-3-carboxylate.
What is the SMILES notation for methyl 1-[(Z)-4-chloropent-3-enyl]-4-(N-propanoylanilino)piperidine-3-carboxylate?
The canonical SMILES for methyl 1-[(Z)-4-chloropent-3-enyl]-4-(N-propanoylanilino)piperidine-3-carboxylate is CCC(=O)N(c1ccccc1)C1CCN(CC/C=C(/C)Cl)CC1C(=O)OC.
What is the InChIKey of methyl 1-[(Z)-4-chloropent-3-enyl]-4-(N-propanoylanilino)piperidine-3-carboxylate?
The InChIKey is RKFRIVQTUBFGFM-SXGWCWSVSA-N. The full InChI is InChI=1S/C21H29ClN2O3/c1-4-20(25)24(17-10-6-5-7-11-17)19-12-14-23(13-8-9-16(2)22)15-18(19)21(26)27-3/h5-7,9-11,18-19H,4,8,12-15H2,1-3H3/b16-9-.
What are the key properties of methyl 1-[(Z)-4-chloropent-3-enyl]-4-(N-propanoylanilino)piperidine-3-carboxylate?
methyl 1-[(Z)-4-chloropent-3-enyl]-4-(N-propanoylanilino)piperidine-3-carboxylate has a molecular weight of 392.93 g/mol, XLogP of 3.83, 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-chloropent-3-enyl]-4-(N-propanoylanilino)piperidine-3-carboxylate is sourced from PubChem (CID 6448987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).