(3R,4S)-N-cyclopropyl-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-phenylpiperidine-3-carboxamide

C29H40N2O4 — CID 56659572

IUPAC(3R,4S)-N-cyclopropyl-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-phenylpiperidine-3-carboxamide
SMILESCOCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccccc2)C2CC2)cc(OCCOC)c1
InChIInChI=1S/C29H40N2O4/c1-33-14-6-7-22-17-23(19-26(18-22)35-16-15-34-2)21-31(25-10-11-25)29(32)28-20-30-13-12-27(28)24-8-4-3-5-9-24/h3-5,8-9,17-19,25,27-28,30H,6-7,10-16,20-21H2,1-2H3/t27-,28+/m1/s1
InChIKeyIREGTWXWZYXFIC-IZLXSDGUSA-N
MW480.65 g/mol
LogP4.18
Rot. Bonds13

About (3R,4S)-N-cyclopropyl-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-phenylpiperidine-3-carboxamide

(3R,4S)-N-cyclopropyl-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-phenylpiperidine-3-carboxamide (PubChem CID 56659572) has the molecular formula C29H40N2O4 and a molecular weight of 480.65 g/mol. Its IUPAC name is (3R,4S)-N-cyclopropyl-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-phenylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-cyclopropyl-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-phenylpiperidine-3-carboxamide
PubChem CID56659572
Molecular FormulaC29H40N2O4
Molecular Weight480.65 g/mol
Exact Mass480.30
IUPAC Name(3R,4S)-N-cyclopropyl-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-phenylpiperidine-3-carboxamide
SMILESCOCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccccc2)C2CC2)cc(OCCOC)c1
InChIInChI=1S/C29H40N2O4/c1-33-14-6-7-22-17-23(19-26(18-22)35-16-15-34-2)21-31(25-10-11-25)29(32)28-20-30-13-12-27(28)24-8-4-3-5-9-24/h3-5,8-9,17-19,25,27-28,30H,6-7,10-16,20-21H2,1-2H3/t27-,28+/m1/s1
InChIKeyIREGTWXWZYXFIC-IZLXSDGUSA-N
XLogP4.18
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.65
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-cyclopropyl-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-phenylpiperidine-3-carboxamide?
The IUPAC name of (3R,4S)-N-cyclopropyl-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-phenylpiperidine-3-carboxamide (CID 56659572) is (3R,4S)-N-cyclopropyl-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-phenylpiperidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-N-cyclopropyl-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-phenylpiperidine-3-carboxamide?
The canonical SMILES for (3R,4S)-N-cyclopropyl-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-phenylpiperidine-3-carboxamide is COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccccc2)C2CC2)cc(OCCOC)c1.
What is the InChIKey of (3R,4S)-N-cyclopropyl-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-phenylpiperidine-3-carboxamide?
The InChIKey is IREGTWXWZYXFIC-IZLXSDGUSA-N. The full InChI is InChI=1S/C29H40N2O4/c1-33-14-6-7-22-17-23(19-26(18-22)35-16-15-34-2)21-31(25-10-11-25)29(32)28-20-30-13-12-27(28)24-8-4-3-5-9-24/h3-5,8-9,17-19,25,27-28,30H,6-7,10-16,20-21H2,1-2H3/t27-,28+/m1/s1.
What are the key properties of (3R,4S)-N-cyclopropyl-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-phenylpiperidine-3-carboxamide?
(3R,4S)-N-cyclopropyl-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-phenylpiperidine-3-carboxamide has a molecular weight of 480.65 g/mol, XLogP of 4.18, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-cyclopropyl-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-phenylpiperidine-3-carboxamide is sourced from PubChem (CID 56659572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).