methyl 1-benzhydryl-4-butylpiperidine-3-carboxylate

C24H31NO2 — CID 23381501

IUPACmethyl 1-benzhydryl-4-butylpiperidine-3-carboxylate
SMILESCCCCC1CCN(C(c2ccccc2)c2ccccc2)CC1C(=O)OC
InChIInChI=1S/C24H31NO2/c1-3-4-11-19-16-17-25(18-22(19)24(26)27-2)23(20-12-7-5-8-13-20)21-14-9-6-10-15-21/h5-10,12-15,19,22-23H,3-4,11,16-18H2,1-2H3
InChIKeyZZTNQCRPTNIHPA-UHFFFAOYSA-N
MW365.52 g/mol
LogP5.08
Rot. Bonds7

About methyl 1-benzhydryl-4-butylpiperidine-3-carboxylate

methyl 1-benzhydryl-4-butylpiperidine-3-carboxylate (PubChem CID 23381501) has the molecular formula C24H31NO2 and a molecular weight of 365.52 g/mol. Its IUPAC name is methyl 1-benzhydryl-4-butylpiperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzhydryl-4-butylpiperidine-3-carboxylate
PubChem CID23381501
Molecular FormulaC24H31NO2
Molecular Weight365.52 g/mol
Exact Mass365.24
IUPAC Namemethyl 1-benzhydryl-4-butylpiperidine-3-carboxylate
SMILESCCCCC1CCN(C(c2ccccc2)c2ccccc2)CC1C(=O)OC
InChIInChI=1S/C24H31NO2/c1-3-4-11-19-16-17-25(18-22(19)24(26)27-2)23(20-12-7-5-8-13-20)21-14-9-6-10-15-21/h5-10,12-15,19,22-23H,3-4,11,16-18H2,1-2H3
InChIKeyZZTNQCRPTNIHPA-UHFFFAOYSA-N
XLogP5.08
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.52
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 4-[(4-butylpiperidin-1-yl)-phenylmethyl]benzoate
CID 22970140
methyl 1-(3-amino-1-phenylpropyl)piperidine-4-carboxylate
CID 63382677
1-benzhydryl-N-octylpiperidine-3-carboxamide
CID 58022649
3-[(3-butylpyrrolidin-1-yl)-phenylmethyl]pyridine
CID 23381417
1-benzhydryl-4-octylpiperidine;hydrobromide
CID 54609247
4-[(4-butylpiperidin-1-yl)-phenylmethyl]pyridine
CID 22970094
methyl 4-methyl-1-(1-phenylethyl)pyrrolidine-3-carboxylate
CID 18735611
ethyl 1-benzhydrylazetidine-3-carboxylate
CID 3300764
methyl 2-(4-phenylbutyl)cyclopentane-1-carboxylate
CID 70055348
methyl 3-ethyl-1-(1-phenylethyl)pyrrolidine-2-carboxylate
CID 123702124
1-(1-phenylbutyl)piperidine-4-carboxylic acid
CID 65056613
methyl (2S)-1-benzhydrylpyrrolidine-2-carboxylate
CID 163261886

Frequently Asked Questions

What is the IUPAC name of methyl 1-benzhydryl-4-butylpiperidine-3-carboxylate?
The IUPAC name of methyl 1-benzhydryl-4-butylpiperidine-3-carboxylate (CID 23381501) is methyl 1-benzhydryl-4-butylpiperidine-3-carboxylate.
What is the SMILES notation for methyl 1-benzhydryl-4-butylpiperidine-3-carboxylate?
The canonical SMILES for methyl 1-benzhydryl-4-butylpiperidine-3-carboxylate is CCCCC1CCN(C(c2ccccc2)c2ccccc2)CC1C(=O)OC.
What is the InChIKey of methyl 1-benzhydryl-4-butylpiperidine-3-carboxylate?
The InChIKey is ZZTNQCRPTNIHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO2/c1-3-4-11-19-16-17-25(18-22(19)24(26)27-2)23(20-12-7-5-8-13-20)21-14-9-6-10-15-21/h5-10,12-15,19,22-23H,3-4,11,16-18H2,1-2H3.
What are the key properties of methyl 1-benzhydryl-4-butylpiperidine-3-carboxylate?
methyl 1-benzhydryl-4-butylpiperidine-3-carboxylate has a molecular weight of 365.52 g/mol, XLogP of 5.08, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzhydryl-4-butylpiperidine-3-carboxylate is sourced from PubChem (CID 23381501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).