1-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]-4-[[3-[(2R)-1-[ethoxy(propoxy)phosphoryl]propan-2-yl]phenoxy]methyl]piperidine

C34H54NO5P — CID 167176199

IUPAC1-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]-4-[[3-[(2R)-1-[ethoxy(propoxy)phosphoryl]propan-2-yl]phenoxy]methyl]piperidine
SMILESCCCOP(=O)(C[C@H](C)c1cccc(OCC2CCN(c3cc(OC)ccc3CCCC(C)(C)C)CC2)c1)OCC
InChIInChI=1S/C34H54NO5P/c1-8-22-40-41(36,39-9-2)26-27(3)30-12-10-14-32(23-30)38-25-28-17-20-35(21-18-28)33-24-31(37-7)16-15-29(33)13-11-19-34(4,5)6/h10,12,14-16,23-24,27-28H,8-9,11,13,17-22,25-26H2,1-7H3/t27-,41?/m0/s1
InChIKeyNYPBEOKEEJQUKQ-VNFCCXQASA-N
MW587.78 g/mol
LogP9.12
Rot. Bonds16

About 1-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]-4-[[3-[(2R)-1-[ethoxy(propoxy)phosphoryl]propan-2-yl]phenoxy]methyl]piperidine

1-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]-4-[[3-[(2R)-1-[ethoxy(propoxy)phosphoryl]propan-2-yl]phenoxy]methyl]piperidine (PubChem CID 167176199) has the molecular formula C34H54NO5P and a molecular weight of 587.78 g/mol. Its IUPAC name is 1-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]-4-[[3-[(2R)-1-[ethoxy(propoxy)phosphoryl]propan-2-yl]phenoxy]methyl]piperidine.

Molecular Properties

Compound Name1-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]-4-[[3-[(2R)-1-[ethoxy(propoxy)phosphoryl]propan-2-yl]phenoxy]methyl]piperidine
PubChem CID167176199
Molecular FormulaC34H54NO5P
Molecular Weight587.78 g/mol
Exact Mass587.37
IUPAC Name1-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]-4-[[3-[(2R)-1-[ethoxy(propoxy)phosphoryl]propan-2-yl]phenoxy]methyl]piperidine
SMILESCCCOP(=O)(C[C@H](C)c1cccc(OCC2CCN(c3cc(OC)ccc3CCCC(C)(C)C)CC2)c1)OCC
InChIInChI=1S/C34H54NO5P/c1-8-22-40-41(36,39-9-2)26-27(3)30-12-10-14-32(23-30)38-25-28-17-20-35(21-18-28)33-24-31(37-7)16-15-29(33)13-11-19-34(4,5)6/h10,12,14-16,23-24,27-28H,8-9,11,13,17-22,25-26H2,1-7H3/t27-,41?/m0/s1
InChIKeyNYPBEOKEEJQUKQ-VNFCCXQASA-N
XLogP9.12
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.78
LogP ≤ 59.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[[1-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propyl-methylphosphinic acid
CID 174224512
4-cyclopropyl-4-[3-[[1-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]butan-2-one
CID 146337345
2-[3-[[1-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]ethyl-methoxy-methylphosphane
CID 177155328
4-[[3-(1-cyclopropylpropyl)phenoxy]methyl]-1-[2-(4,4-dimethylpentyl)-5-ethylphenyl]piperidine
CID 146337287
3-cyclopropyl-3-[3-[[1-[2-(5,5-dimethylhexanoyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
CID 158014985
3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[[2,2,3,3,3-pentafluoropropyl(propan-2-yl)amino]methyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
CID 146314262
3-cyclopropyl-3-[3-[[1-[2-(5-hydroxy-4,4-dimethylpentanoyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
CID 147282318
3-cyclopropyl-3-[3-[[1-[5-methoxy-2-(1,1,1-trifluoropropan-2-yl)phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
CID 146314583
3-[3-[[1-[2-(2-cyanopropan-2-yl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
CID 146314437
3-cyclopropyl-3-[3-[[1-[5-methoxy-2-(1,1,1-trifluoro-2-methoxypropan-2-yl)phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
CID 146314590
(3S)-3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[1-(2,2,2-trifluoroethoxy)ethyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
CID 146314456
[(2S)-2-hydroxy-2-[3-[[4-(5-methoxy-2-piperidin-1-ylphenyl)cyclohexyl]methoxy]phenyl]ethyl]-methylphosphinic acid
CID 177151636

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]-4-[[3-[(2R)-1-[ethoxy(propoxy)phosphoryl]propan-2-yl]phenoxy]methyl]piperidine?
The IUPAC name of 1-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]-4-[[3-[(2R)-1-[ethoxy(propoxy)phosphoryl]propan-2-yl]phenoxy]methyl]piperidine (CID 167176199) is 1-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]-4-[[3-[(2R)-1-[ethoxy(propoxy)phosphoryl]propan-2-yl]phenoxy]methyl]piperidine.
What is the SMILES notation for 1-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]-4-[[3-[(2R)-1-[ethoxy(propoxy)phosphoryl]propan-2-yl]phenoxy]methyl]piperidine?
The canonical SMILES for 1-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]-4-[[3-[(2R)-1-[ethoxy(propoxy)phosphoryl]propan-2-yl]phenoxy]methyl]piperidine is CCCOP(=O)(C[C@H](C)c1cccc(OCC2CCN(c3cc(OC)ccc3CCCC(C)(C)C)CC2)c1)OCC.
What is the InChIKey of 1-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]-4-[[3-[(2R)-1-[ethoxy(propoxy)phosphoryl]propan-2-yl]phenoxy]methyl]piperidine?
The InChIKey is NYPBEOKEEJQUKQ-VNFCCXQASA-N. The full InChI is InChI=1S/C34H54NO5P/c1-8-22-40-41(36,39-9-2)26-27(3)30-12-10-14-32(23-30)38-25-28-17-20-35(21-18-28)33-24-31(37-7)16-15-29(33)13-11-19-34(4,5)6/h10,12,14-16,23-24,27-28H,8-9,11,13,17-22,25-26H2,1-7H3/t27-,41?/m0/s1.
What are the key properties of 1-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]-4-[[3-[(2R)-1-[ethoxy(propoxy)phosphoryl]propan-2-yl]phenoxy]methyl]piperidine?
1-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]-4-[[3-[(2R)-1-[ethoxy(propoxy)phosphoryl]propan-2-yl]phenoxy]methyl]piperidine has a molecular weight of 587.78 g/mol, XLogP of 9.12, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]-4-[[3-[(2R)-1-[ethoxy(propoxy)phosphoryl]propan-2-yl]phenoxy]methyl]piperidine is sourced from PubChem (CID 167176199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).