N-[3-[4-[6-chloro-4-[[(2R)-1,4-dioxan-2-yl]methoxy]-2-pyridinyl]-3-methylphenyl]prop-2-ynyl]aniline

C26H25ClN2O3 — CID 167420520

IUPACN-[3-[4-[6-chloro-4-[[(2R)-1,4-dioxan-2-yl]methoxy]-2-pyridinyl]-3-methylphenyl]prop-2-ynyl]aniline
SMILESCc1cc(C#CCNc2ccccc2)ccc1-c1cc(OC[C@H]2COCCO2)cc(Cl)n1
InChIInChI=1S/C26H25ClN2O3/c1-19-14-20(6-5-11-28-21-7-3-2-4-8-21)9-10-24(19)25-15-22(16-26(27)29-25)32-18-23-17-30-12-13-31-23/h2-4,7-10,14-16,23,28H,11-13,17-18H2,1H3/t23-/m1/s1
InChIKeyPXSSJSQYYMNPFJ-HSZRJFAPSA-N
MW448.95 g/mol
LogP4.97
Rot. Bonds6

About N-[3-[4-[6-chloro-4-[[(2R)-1,4-dioxan-2-yl]methoxy]-2-pyridinyl]-3-methylphenyl]prop-2-ynyl]aniline

N-[3-[4-[6-chloro-4-[[(2R)-1,4-dioxan-2-yl]methoxy]-2-pyridinyl]-3-methylphenyl]prop-2-ynyl]aniline (PubChem CID 167420520) has the molecular formula C26H25ClN2O3 and a molecular weight of 448.95 g/mol. Its IUPAC name is N-[3-[4-[6-chloro-4-[[(2R)-1,4-dioxan-2-yl]methoxy]-2-pyridinyl]-3-methylphenyl]prop-2-ynyl]aniline.

Molecular Properties

Compound NameN-[3-[4-[6-chloro-4-[[(2R)-1,4-dioxan-2-yl]methoxy]-2-pyridinyl]-3-methylphenyl]prop-2-ynyl]aniline
PubChem CID167420520
Molecular FormulaC26H25ClN2O3
Molecular Weight448.95 g/mol
Exact Mass448.16
IUPAC NameN-[3-[4-[6-chloro-4-[[(2R)-1,4-dioxan-2-yl]methoxy]-2-pyridinyl]-3-methylphenyl]prop-2-ynyl]aniline
SMILESCc1cc(C#CCNc2ccccc2)ccc1-c1cc(OC[C@H]2COCCO2)cc(Cl)n1
InChIInChI=1S/C26H25ClN2O3/c1-19-14-20(6-5-11-28-21-7-3-2-4-8-21)9-10-24(19)25-15-22(16-26(27)29-25)32-18-23-17-30-12-13-31-23/h2-4,7-10,14-16,23,28H,11-13,17-18H2,1H3/t23-/m1/s1
InChIKeyPXSSJSQYYMNPFJ-HSZRJFAPSA-N
XLogP4.97
TPSA52.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.95
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[6-chloro-4-[[(2R)-1,4-dioxan-2-yl]methoxy]-2-pyridinyl]-3-methylphenyl]prop-2-ynyl]aniline?
The IUPAC name of N-[3-[4-[6-chloro-4-[[(2R)-1,4-dioxan-2-yl]methoxy]-2-pyridinyl]-3-methylphenyl]prop-2-ynyl]aniline (CID 167420520) is N-[3-[4-[6-chloro-4-[[(2R)-1,4-dioxan-2-yl]methoxy]-2-pyridinyl]-3-methylphenyl]prop-2-ynyl]aniline.
What is the SMILES notation for N-[3-[4-[6-chloro-4-[[(2R)-1,4-dioxan-2-yl]methoxy]-2-pyridinyl]-3-methylphenyl]prop-2-ynyl]aniline?
The canonical SMILES for N-[3-[4-[6-chloro-4-[[(2R)-1,4-dioxan-2-yl]methoxy]-2-pyridinyl]-3-methylphenyl]prop-2-ynyl]aniline is Cc1cc(C#CCNc2ccccc2)ccc1-c1cc(OC[C@H]2COCCO2)cc(Cl)n1.
What is the InChIKey of N-[3-[4-[6-chloro-4-[[(2R)-1,4-dioxan-2-yl]methoxy]-2-pyridinyl]-3-methylphenyl]prop-2-ynyl]aniline?
The InChIKey is PXSSJSQYYMNPFJ-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H25ClN2O3/c1-19-14-20(6-5-11-28-21-7-3-2-4-8-21)9-10-24(19)25-15-22(16-26(27)29-25)32-18-23-17-30-12-13-31-23/h2-4,7-10,14-16,23,28H,11-13,17-18H2,1H3/t23-/m1/s1.
What are the key properties of N-[3-[4-[6-chloro-4-[[(2R)-1,4-dioxan-2-yl]methoxy]-2-pyridinyl]-3-methylphenyl]prop-2-ynyl]aniline?
N-[3-[4-[6-chloro-4-[[(2R)-1,4-dioxan-2-yl]methoxy]-2-pyridinyl]-3-methylphenyl]prop-2-ynyl]aniline has a molecular weight of 448.95 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[6-chloro-4-[[(2R)-1,4-dioxan-2-yl]methoxy]-2-pyridinyl]-3-methylphenyl]prop-2-ynyl]aniline is sourced from PubChem (CID 167420520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).