(2R)-1-[4-(2-phenylethyl)piperazine-1,4-diium-1-yl]-3-[(Z)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]oxypropan-2-ol

C25H41N3O2+2 — CID 23375786

IUPAC(2R)-1-[4-(2-phenylethyl)piperazine-1,4-diium-1-yl]-3-[(Z)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]oxypropan-2-ol
SMILESCC1(C)[C@H]2CC[C@@]1(C)/C(=N\OC[C@H](O)C[NH+]1CC[NH+](CCc3ccccc3)CC1)C2
InChIInChI=1S/C25H39N3O2/c1-24(2)21-9-11-25(24,3)23(17-21)26-30-19-22(29)18-28-15-13-27(14-16-28)12-10-20-7-5-4-6-8-20/h4-8,21-22,29H,9-19H2,1-3H3/p+2/b26-23-/t21-,22+,25-/m0/s1
InChIKeyOYORAXCOEWWKBH-PMJHYQNMSA-P
MW415.62 g/mol
LogP0.59
Rot. Bonds8

About (2R)-1-[4-(2-phenylethyl)piperazine-1,4-diium-1-yl]-3-[(Z)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]oxypropan-2-ol

(2R)-1-[4-(2-phenylethyl)piperazine-1,4-diium-1-yl]-3-[(Z)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]oxypropan-2-ol (PubChem CID 23375786) has the molecular formula C25H41N3O2+2 and a molecular weight of 415.62 g/mol. Its IUPAC name is (2R)-1-[4-(2-phenylethyl)piperazine-1,4-diium-1-yl]-3-[(Z)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]oxypropan-2-ol.

Molecular Properties

Compound Name(2R)-1-[4-(2-phenylethyl)piperazine-1,4-diium-1-yl]-3-[(Z)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]oxypropan-2-ol
PubChem CID23375786
Molecular FormulaC25H41N3O2+2
Molecular Weight415.62 g/mol
Exact Mass415.32
IUPAC Name(2R)-1-[4-(2-phenylethyl)piperazine-1,4-diium-1-yl]-3-[(Z)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]oxypropan-2-ol
SMILESCC1(C)[C@H]2CC[C@@]1(C)/C(=N\OC[C@H](O)C[NH+]1CC[NH+](CCc3ccccc3)CC1)C2
InChIInChI=1S/C25H39N3O2/c1-24(2)21-9-11-25(24,3)23(17-21)26-30-19-22(29)18-28-15-13-27(14-16-28)12-10-20-7-5-4-6-8-20/h4-8,21-22,29H,9-19H2,1-3H3/p+2/b26-23-/t21-,22+,25-/m0/s1
InChIKeyOYORAXCOEWWKBH-PMJHYQNMSA-P
XLogP0.59
TPSA50.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.62
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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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Related Compounds

1-(2,6-dimethylmorpholin-4-yl)-3-[(Z)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]oxypropan-2-ol
CID 101072791
1-(3,5-dimethylmorpholin-4-yl)-3-[(E)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]oxypropan-2-ol
CID 10088525
[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] benzoate
CID 4633669
(E)-N-[(4-fluorophenyl)methoxy]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine
CID 146675986
1,7,7-trimethyl-N-(naphthalen-1-ylmethoxy)bicyclo[2.2.1]heptan-2-imine
CID 73122063
2-[2-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]oxyethylcarbamoyl]benzoic acid
CID 7859165
[(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-phenoxyacetate
CID 5499782
1-(4-benzylpiperazine-1,4-diium-1-yl)-3-propan-2-yloxypropan-2-ol
CID 4745977
(E)-1,7,7-trimethyl-N-prop-2-ynoxybicyclo[2.2.1]heptan-2-imine
CID 5361997
1-benzyl-3-[(E)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]thiourea
CID 8746915
1,7,7-trimethyl-N-sulfanyloxybicyclo[2.2.1]heptan-2-imine
CID 175694316
(2R)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
CID 7493647

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(2-phenylethyl)piperazine-1,4-diium-1-yl]-3-[(Z)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]oxypropan-2-ol?
The IUPAC name of (2R)-1-[4-(2-phenylethyl)piperazine-1,4-diium-1-yl]-3-[(Z)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]oxypropan-2-ol (CID 23375786) is (2R)-1-[4-(2-phenylethyl)piperazine-1,4-diium-1-yl]-3-[(Z)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]oxypropan-2-ol.
What is the SMILES notation for (2R)-1-[4-(2-phenylethyl)piperazine-1,4-diium-1-yl]-3-[(Z)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]oxypropan-2-ol?
The canonical SMILES for (2R)-1-[4-(2-phenylethyl)piperazine-1,4-diium-1-yl]-3-[(Z)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]oxypropan-2-ol is CC1(C)[C@H]2CC[C@@]1(C)/C(=N\OC[C@H](O)C[NH+]1CC[NH+](CCc3ccccc3)CC1)C2.
What is the InChIKey of (2R)-1-[4-(2-phenylethyl)piperazine-1,4-diium-1-yl]-3-[(Z)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]oxypropan-2-ol?
The InChIKey is OYORAXCOEWWKBH-PMJHYQNMSA-P. The full InChI is InChI=1S/C25H39N3O2/c1-24(2)21-9-11-25(24,3)23(17-21)26-30-19-22(29)18-28-15-13-27(14-16-28)12-10-20-7-5-4-6-8-20/h4-8,21-22,29H,9-19H2,1-3H3/p+2/b26-23-/t21-,22+,25-/m0/s1.
What are the key properties of (2R)-1-[4-(2-phenylethyl)piperazine-1,4-diium-1-yl]-3-[(Z)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]oxypropan-2-ol?
(2R)-1-[4-(2-phenylethyl)piperazine-1,4-diium-1-yl]-3-[(Z)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]oxypropan-2-ol has a molecular weight of 415.62 g/mol, XLogP of 0.59, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(2-phenylethyl)piperazine-1,4-diium-1-yl]-3-[(Z)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]oxypropan-2-ol is sourced from PubChem (CID 23375786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).