1-[benzyl-(1-pyridin-3-ylcyclopropyl)amino]-3-(4-methylphenoxy)propan-2-ol

C25H28N2O2 — CID 167570830

IUPAC1-[benzyl-(1-pyridin-3-ylcyclopropyl)amino]-3-(4-methylphenoxy)propan-2-ol
SMILESCc1ccc(OCC(O)CN(Cc2ccccc2)C2(c3cccnc3)CC2)cc1
InChIInChI=1S/C25H28N2O2/c1-20-9-11-24(12-10-20)29-19-23(28)18-27(17-21-6-3-2-4-7-21)25(13-14-25)22-8-5-15-26-16-22/h2-12,15-16,23,28H,13-14,17-19H2,1H3
InChIKeyUVLOTZPSKKVCHQ-UHFFFAOYSA-N
MW388.51 g/mol
LogP4.32
Rot. Bonds9

About 1-[benzyl-(1-pyridin-3-ylcyclopropyl)amino]-3-(4-methylphenoxy)propan-2-ol

1-[benzyl-(1-pyridin-3-ylcyclopropyl)amino]-3-(4-methylphenoxy)propan-2-ol (PubChem CID 167570830) has the molecular formula C25H28N2O2 and a molecular weight of 388.51 g/mol. Its IUPAC name is 1-[benzyl-(1-pyridin-3-ylcyclopropyl)amino]-3-(4-methylphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[benzyl-(1-pyridin-3-ylcyclopropyl)amino]-3-(4-methylphenoxy)propan-2-ol
PubChem CID167570830
Molecular FormulaC25H28N2O2
Molecular Weight388.51 g/mol
Exact Mass388.22
IUPAC Name1-[benzyl-(1-pyridin-3-ylcyclopropyl)amino]-3-(4-methylphenoxy)propan-2-ol
SMILESCc1ccc(OCC(O)CN(Cc2ccccc2)C2(c3cccnc3)CC2)cc1
InChIInChI=1S/C25H28N2O2/c1-20-9-11-24(12-10-20)29-19-23(28)18-27(17-21-6-3-2-4-7-21)25(13-14-25)22-8-5-15-26-16-22/h2-12,15-16,23,28H,13-14,17-19H2,1H3
InChIKeyUVLOTZPSKKVCHQ-UHFFFAOYSA-N
XLogP4.32
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[benzyl-(1-pyridin-3-ylcyclopropyl)amino]-3-(4-methylphenoxy)propan-2-ol?
The IUPAC name of 1-[benzyl-(1-pyridin-3-ylcyclopropyl)amino]-3-(4-methylphenoxy)propan-2-ol (CID 167570830) is 1-[benzyl-(1-pyridin-3-ylcyclopropyl)amino]-3-(4-methylphenoxy)propan-2-ol.
What is the SMILES notation for 1-[benzyl-(1-pyridin-3-ylcyclopropyl)amino]-3-(4-methylphenoxy)propan-2-ol?
The canonical SMILES for 1-[benzyl-(1-pyridin-3-ylcyclopropyl)amino]-3-(4-methylphenoxy)propan-2-ol is Cc1ccc(OCC(O)CN(Cc2ccccc2)C2(c3cccnc3)CC2)cc1.
What is the InChIKey of 1-[benzyl-(1-pyridin-3-ylcyclopropyl)amino]-3-(4-methylphenoxy)propan-2-ol?
The InChIKey is UVLOTZPSKKVCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O2/c1-20-9-11-24(12-10-20)29-19-23(28)18-27(17-21-6-3-2-4-7-21)25(13-14-25)22-8-5-15-26-16-22/h2-12,15-16,23,28H,13-14,17-19H2,1H3.
What are the key properties of 1-[benzyl-(1-pyridin-3-ylcyclopropyl)amino]-3-(4-methylphenoxy)propan-2-ol?
1-[benzyl-(1-pyridin-3-ylcyclopropyl)amino]-3-(4-methylphenoxy)propan-2-ol has a molecular weight of 388.51 g/mol, XLogP of 4.32, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[benzyl-(1-pyridin-3-ylcyclopropyl)amino]-3-(4-methylphenoxy)propan-2-ol is sourced from PubChem (CID 167570830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).