3-[(2R,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-N-phenylpropanamide

C34H43N3O5 — CID 11952352

IUPAC3-[(2R,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-N-phenylpropanamide
SMILESCOCCCN1CCOc2ccc(CO[C@H]3CN[C@H](CCC(=O)Nc4ccccc4)C[C@@H]3c3ccc(OC)cc3)cc21
InChIInChI=1S/C34H43N3O5/c1-39-19-6-17-37-18-20-41-32-15-9-25(21-31(32)37)24-42-33-23-35-28(12-16-34(38)36-27-7-4-3-5-8-27)22-30(33)26-10-13-29(40-2)14-11-26/h3-5,7-11,13-15,21,28,30,33,35H,6,12,16-20,22-24H2,1-2H3,(H,36,38)/t28-,30-,33+/m1/s1
InChIKeyNEMNGZCRJBVWCF-DBZLJLCCSA-N
MW573.73 g/mol
LogP5.38
Rot. Bonds13

About 3-[(2R,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-N-phenylpropanamide

3-[(2R,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-N-phenylpropanamide (PubChem CID 11952352) has the molecular formula C34H43N3O5 and a molecular weight of 573.73 g/mol. Its IUPAC name is 3-[(2R,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-N-phenylpropanamide.

Molecular Properties

Compound Name3-[(2R,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-N-phenylpropanamide
PubChem CID11952352
Molecular FormulaC34H43N3O5
Molecular Weight573.73 g/mol
Exact Mass573.32
IUPAC Name3-[(2R,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-N-phenylpropanamide
SMILESCOCCCN1CCOc2ccc(CO[C@H]3CN[C@H](CCC(=O)Nc4ccccc4)C[C@@H]3c3ccc(OC)cc3)cc21
InChIInChI=1S/C34H43N3O5/c1-39-19-6-17-37-18-20-41-32-15-9-25(21-31(32)37)24-42-33-23-35-28(12-16-34(38)36-27-7-4-3-5-8-27)22-30(33)26-10-13-29(40-2)14-11-26/h3-5,7-11,13-15,21,28,30,33,35H,6,12,16-20,22-24H2,1-2H3,(H,36,38)/t28-,30-,33+/m1/s1
InChIKeyNEMNGZCRJBVWCF-DBZLJLCCSA-N
XLogP5.38
TPSA81.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.73
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 3-[(2R,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-N-phenylpropanamide?
The IUPAC name of 3-[(2R,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-N-phenylpropanamide (CID 11952352) is 3-[(2R,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-N-phenylpropanamide.
What is the SMILES notation for 3-[(2R,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-N-phenylpropanamide?
The canonical SMILES for 3-[(2R,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-N-phenylpropanamide is COCCCN1CCOc2ccc(CO[C@H]3CN[C@H](CCC(=O)Nc4ccccc4)C[C@@H]3c3ccc(OC)cc3)cc21.
What is the InChIKey of 3-[(2R,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-N-phenylpropanamide?
The InChIKey is NEMNGZCRJBVWCF-DBZLJLCCSA-N. The full InChI is InChI=1S/C34H43N3O5/c1-39-19-6-17-37-18-20-41-32-15-9-25(21-31(32)37)24-42-33-23-35-28(12-16-34(38)36-27-7-4-3-5-8-27)22-30(33)26-10-13-29(40-2)14-11-26/h3-5,7-11,13-15,21,28,30,33,35H,6,12,16-20,22-24H2,1-2H3,(H,36,38)/t28-,30-,33+/m1/s1.
What are the key properties of 3-[(2R,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-N-phenylpropanamide?
3-[(2R,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-N-phenylpropanamide has a molecular weight of 573.73 g/mol, XLogP of 5.38, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-N-phenylpropanamide is sourced from PubChem (CID 11952352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).