4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-(spiro[3,4-dihydrochromene-2,4'-piperidine]-6-carboximidoyl)aniline

C27H28Cl2N4O2 — CID 166462148

IUPAC4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-(spiro[3,4-dihydrochromene-2,4'-piperidine]-6-carboximidoyl)aniline
SMILES[H]/N=C(\c1ccc2c(c1)CCC1(CCNCC1)O2)c1cc(O[C@H](C)c2c(Cl)cncc2Cl)ccc1N
InChIInChI=1S/C27H28Cl2N4O2/c1-16(25-21(28)14-33-15-22(25)29)34-19-3-4-23(30)20(13-19)26(31)18-2-5-24-17(12-18)6-7-27(35-24)8-10-32-11-9-27/h2-5,12-16,31-32H,6-11,30H2,1H3/b31-26+/t16-/m1/s1
InChIKeyJZNIFWRMNLDZEC-CIEMOSNWSA-N
MW511.45 g/mol
LogP5.97
Rot. Bonds5

About 4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-(spiro[3,4-dihydrochromene-2,4'-piperidine]-6-carboximidoyl)aniline

4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-(spiro[3,4-dihydrochromene-2,4'-piperidine]-6-carboximidoyl)aniline (PubChem CID 166462148) has the molecular formula C27H28Cl2N4O2 and a molecular weight of 511.45 g/mol. Its IUPAC name is 4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-(spiro[3,4-dihydrochromene-2,4'-piperidine]-6-carboximidoyl)aniline.

Molecular Properties

Compound Name4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-(spiro[3,4-dihydrochromene-2,4'-piperidine]-6-carboximidoyl)aniline
PubChem CID166462148
Molecular FormulaC27H28Cl2N4O2
Molecular Weight511.45 g/mol
Exact Mass510.16
IUPAC Name4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-(spiro[3,4-dihydrochromene-2,4'-piperidine]-6-carboximidoyl)aniline
SMILES[H]/N=C(\c1ccc2c(c1)CCC1(CCNCC1)O2)c1cc(O[C@H](C)c2c(Cl)cncc2Cl)ccc1N
InChIInChI=1S/C27H28Cl2N4O2/c1-16(25-21(28)14-33-15-22(25)29)34-19-3-4-23(30)20(13-19)26(31)18-2-5-24-17(12-18)6-7-27(35-24)8-10-32-11-9-27/h2-5,12-16,31-32H,6-11,30H2,1H3/b31-26+/t16-/m1/s1
InChIKeyJZNIFWRMNLDZEC-CIEMOSNWSA-N
XLogP5.97
TPSA93.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.45
LogP ≤ 55.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-(spiro[3,4-dihydrochromene-2,4'-piperidine]-6-carboximidoyl)aniline?
The IUPAC name of 4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-(spiro[3,4-dihydrochromene-2,4'-piperidine]-6-carboximidoyl)aniline (CID 166462148) is 4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-(spiro[3,4-dihydrochromene-2,4'-piperidine]-6-carboximidoyl)aniline.
What is the SMILES notation for 4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-(spiro[3,4-dihydrochromene-2,4'-piperidine]-6-carboximidoyl)aniline?
The canonical SMILES for 4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-(spiro[3,4-dihydrochromene-2,4'-piperidine]-6-carboximidoyl)aniline is [H]/N=C(\c1ccc2c(c1)CCC1(CCNCC1)O2)c1cc(O[C@H](C)c2c(Cl)cncc2Cl)ccc1N.
What is the InChIKey of 4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-(spiro[3,4-dihydrochromene-2,4'-piperidine]-6-carboximidoyl)aniline?
The InChIKey is JZNIFWRMNLDZEC-CIEMOSNWSA-N. The full InChI is InChI=1S/C27H28Cl2N4O2/c1-16(25-21(28)14-33-15-22(25)29)34-19-3-4-23(30)20(13-19)26(31)18-2-5-24-17(12-18)6-7-27(35-24)8-10-32-11-9-27/h2-5,12-16,31-32H,6-11,30H2,1H3/b31-26+/t16-/m1/s1.
What are the key properties of 4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-(spiro[3,4-dihydrochromene-2,4'-piperidine]-6-carboximidoyl)aniline?
4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-(spiro[3,4-dihydrochromene-2,4'-piperidine]-6-carboximidoyl)aniline has a molecular weight of 511.45 g/mol, XLogP of 5.97, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-(spiro[3,4-dihydrochromene-2,4'-piperidine]-6-carboximidoyl)aniline is sourced from PubChem (CID 166462148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).