methyl 3-[methyl-[(3R)-1-(3-phenylpropyl)piperidin-3-yl]carbamoyl]benzoate

C24H30N2O3 — CID 42245037

IUPACmethyl 3-[methyl-[(3R)-1-(3-phenylpropyl)piperidin-3-yl]carbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)N(C)[C@@H]2CCCN(CCCc3ccccc3)C2)c1
InChIInChI=1S/C24H30N2O3/c1-25(23(27)20-12-6-13-21(17-20)24(28)29-2)22-14-8-16-26(18-22)15-7-11-19-9-4-3-5-10-19/h3-6,9-10,12-13,17,22H,7-8,11,14-16,18H2,1-2H3/t22-/m1/s1
InChIKeyFAXAGDUFNJFDLU-JOCHJYFZSA-N
MW394.52 g/mol
LogP3.64
Rot. Bonds7

About methyl 3-[methyl-[(3R)-1-(3-phenylpropyl)piperidin-3-yl]carbamoyl]benzoate

methyl 3-[methyl-[(3R)-1-(3-phenylpropyl)piperidin-3-yl]carbamoyl]benzoate (PubChem CID 42245037) has the molecular formula C24H30N2O3 and a molecular weight of 394.52 g/mol. Its IUPAC name is methyl 3-[methyl-[(3R)-1-(3-phenylpropyl)piperidin-3-yl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[methyl-[(3R)-1-(3-phenylpropyl)piperidin-3-yl]carbamoyl]benzoate
PubChem CID42245037
Molecular FormulaC24H30N2O3
Molecular Weight394.52 g/mol
Exact Mass394.23
IUPAC Namemethyl 3-[methyl-[(3R)-1-(3-phenylpropyl)piperidin-3-yl]carbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)N(C)[C@@H]2CCCN(CCCc3ccccc3)C2)c1
InChIInChI=1S/C24H30N2O3/c1-25(23(27)20-12-6-13-21(17-20)24(28)29-2)22-14-8-16-26(18-22)15-7-11-19-9-4-3-5-10-19/h3-6,9-10,12-13,17,22H,7-8,11,14-16,18H2,1-2H3/t22-/m1/s1
InChIKeyFAXAGDUFNJFDLU-JOCHJYFZSA-N
XLogP3.64
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[[(3S)-1-(3-phenylpropyl)piperidin-3-yl]carbamoyl]benzoate
CID 25486979
1-ethyl-N-methyl-N-[(3S)-1-(3-phenylpropyl)piperidin-3-yl]pyrazole-4-carboxamide
CID 42510266
4-acetyl-N-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]benzamide
CID 45196763
N-methyl-2-methylsulfanyl-N-[(3S)-1-(3-phenylpropyl)piperidin-3-yl]benzamide
CID 25364028
N-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]pyridine-4-carboxamide
CID 45230724
2-(3,4-dimethoxyphenyl)-N-methyl-N-[1-(3-phenylpropyl)piperidin-3-yl]acetamide
CID 45222340
N-methyl-N-[(3R)-1-(3-phenylpropyl)piperidin-3-yl]quinoxaline-5-carboxamide
CID 42095635
N-methyl-3-(2-oxoimidazolidin-1-yl)-N-[(3R)-1-(2-phenylethyl)piperidin-3-yl]benzamide
CID 25369030
N-methyl-N-[(3R)-1-(3-phenylpropyl)piperidin-3-yl]pyrazine-2-carboxamide
CID 42346476
4,4,4-trifluoro-N-methyl-N-[1-(3-phenylpropyl)piperidin-3-yl]butanamide
CID 45222898
5-acetyl-N-methyl-N-[(3S)-1-(2-phenylethyl)piperidin-3-yl]thiophene-3-carboxamide
CID 25383007
N,2-dimethyl-6-oxo-N-[(3R)-1-(3-phenylpropyl)piperidin-3-yl]-1H-pyrimidine-5-carboxamide
CID 95725795

Frequently Asked Questions

What is the IUPAC name of methyl 3-[methyl-[(3R)-1-(3-phenylpropyl)piperidin-3-yl]carbamoyl]benzoate?
The IUPAC name of methyl 3-[methyl-[(3R)-1-(3-phenylpropyl)piperidin-3-yl]carbamoyl]benzoate (CID 42245037) is methyl 3-[methyl-[(3R)-1-(3-phenylpropyl)piperidin-3-yl]carbamoyl]benzoate.
What is the SMILES notation for methyl 3-[methyl-[(3R)-1-(3-phenylpropyl)piperidin-3-yl]carbamoyl]benzoate?
The canonical SMILES for methyl 3-[methyl-[(3R)-1-(3-phenylpropyl)piperidin-3-yl]carbamoyl]benzoate is COC(=O)c1cccc(C(=O)N(C)[C@@H]2CCCN(CCCc3ccccc3)C2)c1.
What is the InChIKey of methyl 3-[methyl-[(3R)-1-(3-phenylpropyl)piperidin-3-yl]carbamoyl]benzoate?
The InChIKey is FAXAGDUFNJFDLU-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H30N2O3/c1-25(23(27)20-12-6-13-21(17-20)24(28)29-2)22-14-8-16-26(18-22)15-7-11-19-9-4-3-5-10-19/h3-6,9-10,12-13,17,22H,7-8,11,14-16,18H2,1-2H3/t22-/m1/s1.
What are the key properties of methyl 3-[methyl-[(3R)-1-(3-phenylpropyl)piperidin-3-yl]carbamoyl]benzoate?
methyl 3-[methyl-[(3R)-1-(3-phenylpropyl)piperidin-3-yl]carbamoyl]benzoate has a molecular weight of 394.52 g/mol, XLogP of 3.64, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[methyl-[(3R)-1-(3-phenylpropyl)piperidin-3-yl]carbamoyl]benzoate is sourced from PubChem (CID 42245037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).