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

C32H46N2O5 — CID 59176213

IUPAC3-[(1S,3R,4S)-3-(4-methoxyphenyl)-4-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]cyclohexyl]-N,2,2-trimethylpropanamide
SMILESCNC(=O)C(C)(C)C[C@H]1CC[C@H](OCc2ccc3c(c2)N(CCCOC)CCO3)[C@@H](c2ccc(OC)cc2)C1
InChIInChI=1S/C32H46N2O5/c1-32(2,31(35)33-3)21-23-7-13-29(27(19-23)25-9-11-26(37-5)12-10-25)39-22-24-8-14-30-28(20-24)34(16-18-38-30)15-6-17-36-4/h8-12,14,20,23,27,29H,6-7,13,15-19,21-22H2,1-5H3,(H,33,35)/t23-,27+,29-/m0/s1
InChIKeyQAIZUCDUPIWDSM-LCRMXPIESA-N
MW538.73 g/mol
LogP5.56
Rot. Bonds12

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

3-[(1S,3R,4S)-3-(4-methoxyphenyl)-4-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]cyclohexyl]-N,2,2-trimethylpropanamide (PubChem CID 59176213) has the molecular formula C32H46N2O5 and a molecular weight of 538.73 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]-N,2,2-trimethylpropanamide.

Molecular Properties

Compound Name3-[(1S,3R,4S)-3-(4-methoxyphenyl)-4-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]cyclohexyl]-N,2,2-trimethylpropanamide
PubChem CID59176213
Molecular FormulaC32H46N2O5
Molecular Weight538.73 g/mol
Exact Mass538.34
IUPAC Name3-[(1S,3R,4S)-3-(4-methoxyphenyl)-4-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]cyclohexyl]-N,2,2-trimethylpropanamide
SMILESCNC(=O)C(C)(C)C[C@H]1CC[C@H](OCc2ccc3c(c2)N(CCCOC)CCO3)[C@@H](c2ccc(OC)cc2)C1
InChIInChI=1S/C32H46N2O5/c1-32(2,31(35)33-3)21-23-7-13-29(27(19-23)25-9-11-26(37-5)12-10-25)39-22-24-8-14-30-28(20-24)34(16-18-38-30)15-6-17-36-4/h8-12,14,20,23,27,29H,6-7,13,15-19,21-22H2,1-5H3,(H,33,35)/t23-,27+,29-/m0/s1
InChIKeyQAIZUCDUPIWDSM-LCRMXPIESA-N
XLogP5.56
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.73
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(1S,3R,4S)-3-(4-methoxyphenyl)-4-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]cyclohexyl]-N,2,2-trimethylpropanamide?
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]-N,2,2-trimethylpropanamide (CID 59176213) is 3-[(1S,3R,4S)-3-(4-methoxyphenyl)-4-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]cyclohexyl]-N,2,2-trimethylpropanamide.
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]-N,2,2-trimethylpropanamide?
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]-N,2,2-trimethylpropanamide is CNC(=O)C(C)(C)C[C@H]1CC[C@H](OCc2ccc3c(c2)N(CCCOC)CCO3)[C@@H](c2ccc(OC)cc2)C1.
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]-N,2,2-trimethylpropanamide?
The InChIKey is QAIZUCDUPIWDSM-LCRMXPIESA-N. The full InChI is InChI=1S/C32H46N2O5/c1-32(2,31(35)33-3)21-23-7-13-29(27(19-23)25-9-11-26(37-5)12-10-25)39-22-24-8-14-30-28(20-24)34(16-18-38-30)15-6-17-36-4/h8-12,14,20,23,27,29H,6-7,13,15-19,21-22H2,1-5H3,(H,33,35)/t23-,27+,29-/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]-N,2,2-trimethylpropanamide?
3-[(1S,3R,4S)-3-(4-methoxyphenyl)-4-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]cyclohexyl]-N,2,2-trimethylpropanamide has a molecular weight of 538.73 g/mol, XLogP of 5.56, 12 rotatable bonds, 1 hydrogen bond donors, and 6 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]-N,2,2-trimethylpropanamide is sourced from PubChem (CID 59176213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).