4-[[3-(2-methylpropyl)-2-phenylmethoxyphenyl]methoxy]-1,2-di(propan-2-yl)pyrazolidine

C27H40N2O2 — CID 139707211

IUPAC4-[[3-(2-methylpropyl)-2-phenylmethoxyphenyl]methoxy]-1,2-di(propan-2-yl)pyrazolidine
SMILESCC(C)Cc1cccc(COC2CN(C(C)C)N(C(C)C)C2)c1OCc1ccccc1
InChIInChI=1S/C27H40N2O2/c1-20(2)15-24-13-10-14-25(27(24)31-18-23-11-8-7-9-12-23)19-30-26-16-28(21(3)4)29(17-26)22(5)6/h7-14,20-22,26H,15-19H2,1-6H3
InChIKeyKZBCGPHCXVQCJL-UHFFFAOYSA-N
MW424.63 g/mol
LogP5.70
Rot. Bonds10

About 4-[[3-(2-methylpropyl)-2-phenylmethoxyphenyl]methoxy]-1,2-di(propan-2-yl)pyrazolidine

4-[[3-(2-methylpropyl)-2-phenylmethoxyphenyl]methoxy]-1,2-di(propan-2-yl)pyrazolidine (PubChem CID 139707211) has the molecular formula C27H40N2O2 and a molecular weight of 424.63 g/mol. Its IUPAC name is 4-[[3-(2-methylpropyl)-2-phenylmethoxyphenyl]methoxy]-1,2-di(propan-2-yl)pyrazolidine.

Molecular Properties

Compound Name4-[[3-(2-methylpropyl)-2-phenylmethoxyphenyl]methoxy]-1,2-di(propan-2-yl)pyrazolidine
PubChem CID139707211
Molecular FormulaC27H40N2O2
Molecular Weight424.63 g/mol
Exact Mass424.31
IUPAC Name4-[[3-(2-methylpropyl)-2-phenylmethoxyphenyl]methoxy]-1,2-di(propan-2-yl)pyrazolidine
SMILESCC(C)Cc1cccc(COC2CN(C(C)C)N(C(C)C)C2)c1OCc1ccccc1
InChIInChI=1S/C27H40N2O2/c1-20(2)15-24-13-10-14-25(27(24)31-18-23-11-8-7-9-12-23)19-30-26-16-28(21(3)4)29(17-26)22(5)6/h7-14,20-22,26H,15-19H2,1-6H3
InChIKeyKZBCGPHCXVQCJL-UHFFFAOYSA-N
XLogP5.70
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.63
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(2-methylpropyl)-2-phenylmethoxyphenyl]acetic acid
CID 18705334
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CID 139707221
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CID 59127502
1,3-dibromo-5-(2-methylpropyl)-2-phenylmethoxybenzene
CID 164892875
2-[7-(hydroxymethyl)-5-(2-methylpropyl)-6-phenylmethoxy-1-benzofuran-3-yl]ethanol
CID 59127477
N-[(3-methoxy-2-phenylmethoxyphenyl)methyl]-2-methylpropan-1-amine;hydrochloride
CID 17291272
benzyl 3-phenylmethoxyazetidine-1-carboxylate;ethane
CID 143474656
(3-ethyl-2-phenylmethoxyphenyl)methanesulfonamide
CID 67638769
1-[(3-bromo-2-phenylmethoxyphenyl)methyl]-3-methoxypyrrolidine
CID 172647805
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CID 173253706
1,3-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]-5-(2-methylpropyl)benzene
CID 59422757
1-benzhydryl-3-phenylmethoxyazetidine;iodomethane;3-phenylmethoxyazetidine
CID 161361282

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2-methylpropyl)-2-phenylmethoxyphenyl]methoxy]-1,2-di(propan-2-yl)pyrazolidine?
The IUPAC name of 4-[[3-(2-methylpropyl)-2-phenylmethoxyphenyl]methoxy]-1,2-di(propan-2-yl)pyrazolidine (CID 139707211) is 4-[[3-(2-methylpropyl)-2-phenylmethoxyphenyl]methoxy]-1,2-di(propan-2-yl)pyrazolidine.
What is the SMILES notation for 4-[[3-(2-methylpropyl)-2-phenylmethoxyphenyl]methoxy]-1,2-di(propan-2-yl)pyrazolidine?
The canonical SMILES for 4-[[3-(2-methylpropyl)-2-phenylmethoxyphenyl]methoxy]-1,2-di(propan-2-yl)pyrazolidine is CC(C)Cc1cccc(COC2CN(C(C)C)N(C(C)C)C2)c1OCc1ccccc1.
What is the InChIKey of 4-[[3-(2-methylpropyl)-2-phenylmethoxyphenyl]methoxy]-1,2-di(propan-2-yl)pyrazolidine?
The InChIKey is KZBCGPHCXVQCJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N2O2/c1-20(2)15-24-13-10-14-25(27(24)31-18-23-11-8-7-9-12-23)19-30-26-16-28(21(3)4)29(17-26)22(5)6/h7-14,20-22,26H,15-19H2,1-6H3.
What are the key properties of 4-[[3-(2-methylpropyl)-2-phenylmethoxyphenyl]methoxy]-1,2-di(propan-2-yl)pyrazolidine?
4-[[3-(2-methylpropyl)-2-phenylmethoxyphenyl]methoxy]-1,2-di(propan-2-yl)pyrazolidine has a molecular weight of 424.63 g/mol, XLogP of 5.70, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(2-methylpropyl)-2-phenylmethoxyphenyl]methoxy]-1,2-di(propan-2-yl)pyrazolidine is sourced from PubChem (CID 139707211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).