3-[(1S,3R,4S)-3-(4-methoxyphenyl)-4-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]cyclohexyl]-2,2-dimethyl-N-piperidin-4-ylpropanamide

C36H53N3O5 — CID 59176225

IUPAC3-[(1S,3R,4S)-3-(4-methoxyphenyl)-4-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]cyclohexyl]-2,2-dimethyl-N-piperidin-4-ylpropanamide
SMILESCOCCCN1CCOc2ccc(CO[C@H]3CC[C@H](CC(C)(C)C(=O)NC4CCNCC4)C[C@@H]3c3ccc(OC)cc3)cc21
InChIInChI=1S/C36H53N3O5/c1-36(2,35(40)38-29-14-16-37-17-15-29)24-26-6-12-33(31(22-26)28-8-10-30(42-4)11-9-28)44-25-27-7-13-34-32(23-27)39(19-21-43-34)18-5-20-41-3/h7-11,13,23,26,29,31,33,37H,5-6,12,14-22,24-25H2,1-4H3,(H,38,40)/t26-,31+,33-/m0/s1
InChIKeyUXNVCMQYTKQLTR-LBXLJHCKSA-N
MW607.84 g/mol
LogP5.68
Rot. Bonds13

About 3-[(1S,3R,4S)-3-(4-methoxyphenyl)-4-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]cyclohexyl]-2,2-dimethyl-N-piperidin-4-ylpropanamide

3-[(1S,3R,4S)-3-(4-methoxyphenyl)-4-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]cyclohexyl]-2,2-dimethyl-N-piperidin-4-ylpropanamide (PubChem CID 59176225) has the molecular formula C36H53N3O5 and a molecular weight of 607.84 g/mol. Its IUPAC name is 3-[(1S,3R,4S)-3-(4-methoxyphenyl)-4-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]cyclohexyl]-2,2-dimethyl-N-piperidin-4-ylpropanamide.

Molecular Properties

Compound Name3-[(1S,3R,4S)-3-(4-methoxyphenyl)-4-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]cyclohexyl]-2,2-dimethyl-N-piperidin-4-ylpropanamide
PubChem CID59176225
Molecular FormulaC36H53N3O5
Molecular Weight607.84 g/mol
Exact Mass607.40
IUPAC Name3-[(1S,3R,4S)-3-(4-methoxyphenyl)-4-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]cyclohexyl]-2,2-dimethyl-N-piperidin-4-ylpropanamide
SMILESCOCCCN1CCOc2ccc(CO[C@H]3CC[C@H](CC(C)(C)C(=O)NC4CCNCC4)C[C@@H]3c3ccc(OC)cc3)cc21
InChIInChI=1S/C36H53N3O5/c1-36(2,35(40)38-29-14-16-37-17-15-29)24-26-6-12-33(31(22-26)28-8-10-30(42-4)11-9-28)44-25-27-7-13-34-32(23-27)39(19-21-43-34)18-5-20-41-3/h7-11,13,23,26,29,31,33,37H,5-6,12,14-22,24-25H2,1-4H3,(H,38,40)/t26-,31+,33-/m0/s1
InChIKeyUXNVCMQYTKQLTR-LBXLJHCKSA-N
XLogP5.68
TPSA81.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.84
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[(1S,3R,4S)-3-(4-methoxyphenyl)-4-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]cyclohexyl]-2,2-dimethyl-N-piperidin-4-ylpropanamide with MolForge

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Related Compounds

Acetamide,N-[2-[3,4-dihydro-7-[[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-piperidinyl]oxy]methyl]-1(2H)-quinolinyl]ethyl]-
CID 9851682
2-(3-Aminomethyl-phenyl)-4-[5-(2,6-dimethyl-piperidin-1-yl)-pentyl]-4H-benzo[1,4]oxazin-3-one
CID 18675252
1-(2-Ethyl-6-methyl-3,4-dihydro-2H-1,4-benzoxazine-4-carbonyl)-N-(3-phenylpropyl)piperidine-4-carboxamide
CID 16018217
4-(2,6-dimethyl-2,3-dihydro-4H-1,4-benzoxazin-4-yl)-4-oxo-N-(2-phenylpropyl)butanamide
CID 22512857
N-[(2-Ethoxyphenyl)methyl]-1-(2-ethyl-6-methyl-3,4-dihydro-2H-1,4-benzoxazine-4-carbonyl)piperidine-4-carboxamide
CID 16018225
N-[2-(2,4-Dimethoxyphenyl)ethyl]-1-(2-ethyl-6-methyl-3,4-dihydro-2H-1,4-benzoxazine-4-carbonyl)piperidine-4-carboxamide
CID 16018245
N-[2-(4-Ethoxyphenyl)ethyl]-1-(2-ethyl-6-methyl-3,4-dihydro-2H-1,4-benzoxazine-4-carbonyl)piperidine-4-carboxamide
CID 16018247
4-[5-(2,6-Dimethyl-piperidin-1-yl)-pentyl]-2-(4-methoxy-phenyl)-4H-benzo[1,4]oxazin-3-one
CID 18675223
N-(1-Benzylpiperidin-4-YL)-4-(2,6-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-4-YL)-4-oxobutanamide
CID 22512858
N-[3-(4-benzylpiperidino)propyl]-4-keto-4-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)butyramide
CID 22512946
1-(2,6-Dimethyl-3,4-dihydro-2H-1,4-benzoxazine-4-carbonyl)-N-[(2-ethoxyphenyl)methyl]piperidine-4-carboxamide
CID 22521288
1-(2-Ethyl-6-methyl-3,4-dihydro-2H-1,4-benzoxazine-4-carbonyl)-N-[(2-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 22521712

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,3R,4S)-3-(4-methoxyphenyl)-4-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]cyclohexyl]-2,2-dimethyl-N-piperidin-4-ylpropanamide?
The IUPAC name of 3-[(1S,3R,4S)-3-(4-methoxyphenyl)-4-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]cyclohexyl]-2,2-dimethyl-N-piperidin-4-ylpropanamide (CID 59176225) is 3-[(1S,3R,4S)-3-(4-methoxyphenyl)-4-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]cyclohexyl]-2,2-dimethyl-N-piperidin-4-ylpropanamide.
What is the SMILES notation for 3-[(1S,3R,4S)-3-(4-methoxyphenyl)-4-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]cyclohexyl]-2,2-dimethyl-N-piperidin-4-ylpropanamide?
The canonical SMILES for 3-[(1S,3R,4S)-3-(4-methoxyphenyl)-4-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]cyclohexyl]-2,2-dimethyl-N-piperidin-4-ylpropanamide is COCCCN1CCOc2ccc(CO[C@H]3CC[C@H](CC(C)(C)C(=O)NC4CCNCC4)C[C@@H]3c3ccc(OC)cc3)cc21.
What is the InChIKey of 3-[(1S,3R,4S)-3-(4-methoxyphenyl)-4-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]cyclohexyl]-2,2-dimethyl-N-piperidin-4-ylpropanamide?
The InChIKey is UXNVCMQYTKQLTR-LBXLJHCKSA-N. The full InChI is InChI=1S/C36H53N3O5/c1-36(2,35(40)38-29-14-16-37-17-15-29)24-26-6-12-33(31(22-26)28-8-10-30(42-4)11-9-28)44-25-27-7-13-34-32(23-27)39(19-21-43-34)18-5-20-41-3/h7-11,13,23,26,29,31,33,37H,5-6,12,14-22,24-25H2,1-4H3,(H,38,40)/t26-,31+,33-/m0/s1.
What are the key properties of 3-[(1S,3R,4S)-3-(4-methoxyphenyl)-4-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]cyclohexyl]-2,2-dimethyl-N-piperidin-4-ylpropanamide?
3-[(1S,3R,4S)-3-(4-methoxyphenyl)-4-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]cyclohexyl]-2,2-dimethyl-N-piperidin-4-ylpropanamide has a molecular weight of 607.84 g/mol, XLogP of 5.68, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,3R,4S)-3-(4-methoxyphenyl)-4-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]cyclohexyl]-2,2-dimethyl-N-piperidin-4-ylpropanamide is sourced from PubChem (CID 59176225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).