benzyl 4-[(3-chlorophenyl)-ethylcarbamoyl]-4-phenylpiperidine-1-carboxylate

C28H29ClN2O3 — CID 67419760

IUPACbenzyl 4-[(3-chlorophenyl)-ethylcarbamoyl]-4-phenylpiperidine-1-carboxylate
SMILESCCN(C(=O)C1(c2ccccc2)CCN(C(=O)OCc2ccccc2)CC1)c1cccc(Cl)c1
InChIInChI=1S/C28H29ClN2O3/c1-2-31(25-15-9-14-24(29)20-25)26(32)28(23-12-7-4-8-13-23)16-18-30(19-17-28)27(33)34-21-22-10-5-3-6-11-22/h3-15,20H,2,16-19,21H2,1H3
InChIKeyVGPMHVJARQBKPP-UHFFFAOYSA-N
MW477.00 g/mol
LogP6.06
Rot. Bonds6

About benzyl 4-[(3-chlorophenyl)-ethylcarbamoyl]-4-phenylpiperidine-1-carboxylate

benzyl 4-[(3-chlorophenyl)-ethylcarbamoyl]-4-phenylpiperidine-1-carboxylate (PubChem CID 67419760) has the molecular formula C28H29ClN2O3 and a molecular weight of 477.00 g/mol. Its IUPAC name is benzyl 4-[(3-chlorophenyl)-ethylcarbamoyl]-4-phenylpiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[(3-chlorophenyl)-ethylcarbamoyl]-4-phenylpiperidine-1-carboxylate
PubChem CID67419760
Molecular FormulaC28H29ClN2O3
Molecular Weight477.00 g/mol
Exact Mass476.19
IUPAC Namebenzyl 4-[(3-chlorophenyl)-ethylcarbamoyl]-4-phenylpiperidine-1-carboxylate
SMILESCCN(C(=O)C1(c2ccccc2)CCN(C(=O)OCc2ccccc2)CC1)c1cccc(Cl)c1
InChIInChI=1S/C28H29ClN2O3/c1-2-31(25-15-9-14-24(29)20-25)26(32)28(23-12-7-4-8-13-23)16-18-30(19-17-28)27(33)34-21-22-10-5-3-6-11-22/h3-15,20H,2,16-19,21H2,1H3
InChIKeyVGPMHVJARQBKPP-UHFFFAOYSA-N
XLogP6.06
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.00
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 4-carbamoyl-4-phenylpiperidine-1-carboxylate
CID 118012720
1-O-benzyl 3-O-ethyl (3R)-3-phenylpyrrolidine-1,3-dicarboxylate
CID 125479602
N-ethyl-N,1-diphenylcyclobutane-1-carboxamide
CID 69093061
3-phenyl-1-phenylmethoxycarbonylazetidine-3-carboxylic acid
CID 118998171
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-(dimethylaminocarbamoyl)-4-phenylpiperidine-1-carboxylate;4-methylbenzenesulfonic acid
CID 19591394
benzyl 4-hydroxy-4-(hydroxymethyl)piperidine-1-carboxylate;ethane
CID 143991995
benzyl aziridine-1-carboxylate;silane
CID 158496499
3-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 63146599
benzyl 4-hydroxy-4-phenylazepane-1-carboxylate
CID 138755008
benzyl 4-ethenyl-4-ethylpiperidine-1-carboxylate
CID 177321267
benzyl 4-morpholin-4-yl-4-phenylpiperidine-1-carboxylate
CID 110637877

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(3-chlorophenyl)-ethylcarbamoyl]-4-phenylpiperidine-1-carboxylate?
The IUPAC name of benzyl 4-[(3-chlorophenyl)-ethylcarbamoyl]-4-phenylpiperidine-1-carboxylate (CID 67419760) is benzyl 4-[(3-chlorophenyl)-ethylcarbamoyl]-4-phenylpiperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[(3-chlorophenyl)-ethylcarbamoyl]-4-phenylpiperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[(3-chlorophenyl)-ethylcarbamoyl]-4-phenylpiperidine-1-carboxylate is CCN(C(=O)C1(c2ccccc2)CCN(C(=O)OCc2ccccc2)CC1)c1cccc(Cl)c1.
What is the InChIKey of benzyl 4-[(3-chlorophenyl)-ethylcarbamoyl]-4-phenylpiperidine-1-carboxylate?
The InChIKey is VGPMHVJARQBKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN2O3/c1-2-31(25-15-9-14-24(29)20-25)26(32)28(23-12-7-4-8-13-23)16-18-30(19-17-28)27(33)34-21-22-10-5-3-6-11-22/h3-15,20H,2,16-19,21H2,1H3.
What are the key properties of benzyl 4-[(3-chlorophenyl)-ethylcarbamoyl]-4-phenylpiperidine-1-carboxylate?
benzyl 4-[(3-chlorophenyl)-ethylcarbamoyl]-4-phenylpiperidine-1-carboxylate has a molecular weight of 477.00 g/mol, XLogP of 6.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(3-chlorophenyl)-ethylcarbamoyl]-4-phenylpiperidine-1-carboxylate is sourced from PubChem (CID 67419760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).