ethyl 4-[(4-chlorophenyl)methyl]-1-(3-piperidin-1-ylpropanoyl)piperidine-4-carboxylate

C23H33ClN2O3 — CID 25488552

IUPACethyl 4-[(4-chlorophenyl)methyl]-1-(3-piperidin-1-ylpropanoyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1(Cc2ccc(Cl)cc2)CCN(C(=O)CCN2CCCCC2)CC1
InChIInChI=1S/C23H33ClN2O3/c1-2-29-22(28)23(18-19-6-8-20(24)9-7-19)11-16-26(17-12-23)21(27)10-15-25-13-4-3-5-14-25/h6-9H,2-5,10-18H2,1H3
InChIKeyWYVPEXMACNBIIY-UHFFFAOYSA-N
MW420.98 g/mol
LogP3.93
Rot. Bonds7

About ethyl 4-[(4-chlorophenyl)methyl]-1-(3-piperidin-1-ylpropanoyl)piperidine-4-carboxylate

ethyl 4-[(4-chlorophenyl)methyl]-1-(3-piperidin-1-ylpropanoyl)piperidine-4-carboxylate (PubChem CID 25488552) has the molecular formula C23H33ClN2O3 and a molecular weight of 420.98 g/mol. Its IUPAC name is ethyl 4-[(4-chlorophenyl)methyl]-1-(3-piperidin-1-ylpropanoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4-chlorophenyl)methyl]-1-(3-piperidin-1-ylpropanoyl)piperidine-4-carboxylate
PubChem CID25488552
Molecular FormulaC23H33ClN2O3
Molecular Weight420.98 g/mol
Exact Mass420.22
IUPAC Nameethyl 4-[(4-chlorophenyl)methyl]-1-(3-piperidin-1-ylpropanoyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1(Cc2ccc(Cl)cc2)CCN(C(=O)CCN2CCCCC2)CC1
InChIInChI=1S/C23H33ClN2O3/c1-2-29-22(28)23(18-19-6-8-20(24)9-7-19)11-16-26(17-12-23)21(27)10-15-25-13-4-3-5-14-25/h6-9H,2-5,10-18H2,1H3
InChIKeyWYVPEXMACNBIIY-UHFFFAOYSA-N
XLogP3.93
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.98
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[(4-chlorophenyl)methyl]-1-(oxolane-3-carbonyl)piperidine-4-carboxylate
CID 45231554
ethyl 1-(benzylcarbamoyl)-4-[(4-chlorophenyl)methyl]piperidine-4-carboxylate
CID 26409521
ethyl 4-[(4-chlorophenyl)methyl]-1-(3-methoxybenzoyl)piperidine-4-carboxylate
CID 26325589
ethyl 4-[(4-chlorophenyl)methyl]-1-[(2-hydroxy-6-methoxyphenyl)methyl]piperidine-4-carboxylate
CID 70784822
ethyl 4-[(4-chlorophenyl)methyl]-1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidine-4-carboxylate
CID 25452013
ethyl 4-[(4-chlorophenyl)methyl]-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidine-4-carboxylate
CID 42377746
ethyl (3R)-3-[(4-fluorophenyl)methyl]-1-[3-(5-methylpyrazol-1-yl)propanoyl]piperidine-3-carboxylate
CID 42463422
ethyl 1-[3-(4-chlorophenoxy)propanoyl]-4-hydroxypiperidine-4-carboxylate
CID 136528260
1-O-tert-butyl 4-O-ethyl 4-[(3-chlorophenyl)methyl]piperidine-1,4-dicarboxylate
CID 171699825
ethyl 1-benzylcyclopropane-1-carboxylate
CID 12619318
1-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one
CID 110666254
ethyl 4-[(2-chlorophenyl)methyl]-1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]piperidine-4-carboxylate
CID 25308162

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-chlorophenyl)methyl]-1-(3-piperidin-1-ylpropanoyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 4-[(4-chlorophenyl)methyl]-1-(3-piperidin-1-ylpropanoyl)piperidine-4-carboxylate (CID 25488552) is ethyl 4-[(4-chlorophenyl)methyl]-1-(3-piperidin-1-ylpropanoyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 4-[(4-chlorophenyl)methyl]-1-(3-piperidin-1-ylpropanoyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 4-[(4-chlorophenyl)methyl]-1-(3-piperidin-1-ylpropanoyl)piperidine-4-carboxylate is CCOC(=O)C1(Cc2ccc(Cl)cc2)CCN(C(=O)CCN2CCCCC2)CC1.
What is the InChIKey of ethyl 4-[(4-chlorophenyl)methyl]-1-(3-piperidin-1-ylpropanoyl)piperidine-4-carboxylate?
The InChIKey is WYVPEXMACNBIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33ClN2O3/c1-2-29-22(28)23(18-19-6-8-20(24)9-7-19)11-16-26(17-12-23)21(27)10-15-25-13-4-3-5-14-25/h6-9H,2-5,10-18H2,1H3.
What are the key properties of ethyl 4-[(4-chlorophenyl)methyl]-1-(3-piperidin-1-ylpropanoyl)piperidine-4-carboxylate?
ethyl 4-[(4-chlorophenyl)methyl]-1-(3-piperidin-1-ylpropanoyl)piperidine-4-carboxylate has a molecular weight of 420.98 g/mol, XLogP of 3.93, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-chlorophenyl)methyl]-1-(3-piperidin-1-ylpropanoyl)piperidine-4-carboxylate is sourced from PubChem (CID 25488552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).