(Z,2R,3R)-N-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentoxy]-2,4-dimethyl-3-phenylmethoxypentan-1-imine

C28H41NO3 — CID 6518340

IUPAC(Z,2R,3R)-N-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentoxy]-2,4-dimethyl-3-phenylmethoxypentan-1-imine
SMILESCC(C)[C@@H](OCc1ccccc1)[C@H](C)/C=N\OC[C@@H](C)[C@H](OCc1ccccc1)C(C)C
InChIInChI=1S/C28H41NO3/c1-21(2)27(30-19-25-13-9-7-10-14-25)23(5)17-29-32-18-24(6)28(22(3)4)31-20-26-15-11-8-12-16-26/h7-17,21-24,27-28H,18-20H2,1-6H3/b29-17-/t23-,24-,27-,28-/m1/s1
InChIKeyMWTCQRUHLHPMAV-PMVDBGLNSA-N
MW439.64 g/mol
LogP6.74
Rot. Bonds14

About (Z,2R,3R)-N-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentoxy]-2,4-dimethyl-3-phenylmethoxypentan-1-imine

(Z,2R,3R)-N-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentoxy]-2,4-dimethyl-3-phenylmethoxypentan-1-imine (PubChem CID 6518340) has the molecular formula C28H41NO3 and a molecular weight of 439.64 g/mol. Its IUPAC name is (Z,2R,3R)-N-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentoxy]-2,4-dimethyl-3-phenylmethoxypentan-1-imine.

Molecular Properties

Compound Name(Z,2R,3R)-N-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentoxy]-2,4-dimethyl-3-phenylmethoxypentan-1-imine
PubChem CID6518340
Molecular FormulaC28H41NO3
Molecular Weight439.64 g/mol
Exact Mass439.31
IUPAC Name(Z,2R,3R)-N-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentoxy]-2,4-dimethyl-3-phenylmethoxypentan-1-imine
SMILESCC(C)[C@@H](OCc1ccccc1)[C@H](C)/C=N\OC[C@@H](C)[C@H](OCc1ccccc1)C(C)C
InChIInChI=1S/C28H41NO3/c1-21(2)27(30-19-25-13-9-7-10-14-25)23(5)17-29-32-18-24(6)28(22(3)4)31-20-26-15-11-8-12-16-26/h7-17,21-24,27-28H,18-20H2,1-6H3/b29-17-/t23-,24-,27-,28-/m1/s1
InChIKeyMWTCQRUHLHPMAV-PMVDBGLNSA-N
XLogP6.74
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.64
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z,2R,3R)-N-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentoxy]-2,4-dimethyl-3-phenylmethoxypentan-1-imine?
The IUPAC name of (Z,2R,3R)-N-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentoxy]-2,4-dimethyl-3-phenylmethoxypentan-1-imine (CID 6518340) is (Z,2R,3R)-N-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentoxy]-2,4-dimethyl-3-phenylmethoxypentan-1-imine.
What is the SMILES notation for (Z,2R,3R)-N-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentoxy]-2,4-dimethyl-3-phenylmethoxypentan-1-imine?
The canonical SMILES for (Z,2R,3R)-N-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentoxy]-2,4-dimethyl-3-phenylmethoxypentan-1-imine is CC(C)[C@@H](OCc1ccccc1)[C@H](C)/C=N\OC[C@@H](C)[C@H](OCc1ccccc1)C(C)C.
What is the InChIKey of (Z,2R,3R)-N-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentoxy]-2,4-dimethyl-3-phenylmethoxypentan-1-imine?
The InChIKey is MWTCQRUHLHPMAV-PMVDBGLNSA-N. The full InChI is InChI=1S/C28H41NO3/c1-21(2)27(30-19-25-13-9-7-10-14-25)23(5)17-29-32-18-24(6)28(22(3)4)31-20-26-15-11-8-12-16-26/h7-17,21-24,27-28H,18-20H2,1-6H3/b29-17-/t23-,24-,27-,28-/m1/s1.
What are the key properties of (Z,2R,3R)-N-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentoxy]-2,4-dimethyl-3-phenylmethoxypentan-1-imine?
(Z,2R,3R)-N-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentoxy]-2,4-dimethyl-3-phenylmethoxypentan-1-imine has a molecular weight of 439.64 g/mol, XLogP of 6.74, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2R,3R)-N-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentoxy]-2,4-dimethyl-3-phenylmethoxypentan-1-imine is sourced from PubChem (CID 6518340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).