(4-chlorophenyl)-pyridin-2-ylmethanamine;N-[(4-chlorophenyl)-pyridin-2-ylmethyl]-1-(2-phenoxyethyl)piperidine-4-carboxamide;1-(2-phenoxyethyl)piperidine-4-carboxylic acid

C52H58Cl2N6O5 — CID 161097139

IUPAC(4-chlorophenyl)-pyridin-2-ylmethanamine;N-[(4-chlorophenyl)-pyridin-2-ylmethyl]-1-(2-phenoxyethyl)piperidine-4-carboxamide;1-(2-phenoxyethyl)piperidine-4-carboxylic acid
SMILESNC(c1ccc(Cl)cc1)c1ccccn1.O=C(NC(c1ccc(Cl)cc1)c1ccccn1)C1CCN(CCOc2ccccc2)CC1.O=C(O)C1CCN(CCOc2ccccc2)CC1
InChIInChI=1S/C26H28ClN3O2.C14H19NO3.C12H11ClN2/c27-22-11-9-20(10-12-22)25(24-8-4-5-15-28-24)29-26(31)21-13-16-30(17-14-21)18-19-32-23-6-2-1-3-7-23;16-14(17)12-6-8-15(9-7-12)10-11-18-13-4-2-1-3-5-13;13-10-6-4-9(5-7-10)12(14)11-3-1-2-8-15-11/h1-12,15,21,25H,13-14,16-19H2,(H,29,31);1-5,12H,6-11H2,(H,16,17);1-8,12H,14H2
InChIKeyUHYCMYCHOOTTDF-UHFFFAOYSA-N
MW917.98 g/mol
LogP9.38
Rot. Bonds15

About (4-chlorophenyl)-pyridin-2-ylmethanamine;N-[(4-chlorophenyl)-pyridin-2-ylmethyl]-1-(2-phenoxyethyl)piperidine-4-carboxamide;1-(2-phenoxyethyl)piperidine-4-carboxylic acid

(4-chlorophenyl)-pyridin-2-ylmethanamine;N-[(4-chlorophenyl)-pyridin-2-ylmethyl]-1-(2-phenoxyethyl)piperidine-4-carboxamide;1-(2-phenoxyethyl)piperidine-4-carboxylic acid (PubChem CID 161097139) has the molecular formula C52H58Cl2N6O5 and a molecular weight of 917.98 g/mol. Its IUPAC name is (4-chlorophenyl)-pyridin-2-ylmethanamine;N-[(4-chlorophenyl)-pyridin-2-ylmethyl]-1-(2-phenoxyethyl)piperidine-4-carboxamide;1-(2-phenoxyethyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name(4-chlorophenyl)-pyridin-2-ylmethanamine;N-[(4-chlorophenyl)-pyridin-2-ylmethyl]-1-(2-phenoxyethyl)piperidine-4-carboxamide;1-(2-phenoxyethyl)piperidine-4-carboxylic acid
PubChem CID161097139
Molecular FormulaC52H58Cl2N6O5
Molecular Weight917.98 g/mol
Exact Mass916.38
IUPAC Name(4-chlorophenyl)-pyridin-2-ylmethanamine;N-[(4-chlorophenyl)-pyridin-2-ylmethyl]-1-(2-phenoxyethyl)piperidine-4-carboxamide;1-(2-phenoxyethyl)piperidine-4-carboxylic acid
SMILESNC(c1ccc(Cl)cc1)c1ccccn1.O=C(NC(c1ccc(Cl)cc1)c1ccccn1)C1CCN(CCOc2ccccc2)CC1.O=C(O)C1CCN(CCOc2ccccc2)CC1
InChIInChI=1S/C26H28ClN3O2.C14H19NO3.C12H11ClN2/c27-22-11-9-20(10-12-22)25(24-8-4-5-15-28-24)29-26(31)21-13-16-30(17-14-21)18-19-32-23-6-2-1-3-7-23;16-14(17)12-6-8-15(9-7-12)10-11-18-13-4-2-1-3-5-13;13-10-6-4-9(5-7-10)12(14)11-3-1-2-8-15-11/h1-12,15,21,25H,13-14,16-19H2,(H,29,31);1-5,12H,6-11H2,(H,16,17);1-8,12H,14H2
InChIKeyUHYCMYCHOOTTDF-UHFFFAOYSA-N
XLogP9.38
TPSA143.14 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500917.98
LogP ≤ 59.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

N-[(S)-(4-chlorophenyl)-pyridin-2-ylmethyl]-1-(3-phenoxypropyl)piperidine-4-carboxamide
CID 137423539
(4-chlorophenyl)-(5-fluoro-2-pyridinyl)methanamine;N-[(4-chlorophenyl)-(5-fluoro-2-pyridinyl)methyl]-1-(2-phenoxyethyl)piperidine-4-carboxamide;methane;1-(2-phenoxyethyl)piperidine-4-carboxylic acid
CID 160555588
1-[2-(3-chlorophenoxy)ethyl]-N-[(R)-(4-chlorophenyl)-pyridin-2-ylmethyl]piperidine-4-carboxamide
CID 137423514
1-(2-phenoxyethyl)-N-[(R)-phenyl(pyridin-2-yl)methyl]piperidine-4-carboxamide
CID 137423471
(Z)-but-2-ene;N-[(4-chlorophenyl)-pyridin-2-ylmethyl]-1-(3-phenoxypropyl)piperidine-4-carboxamide;ethane
CID 145107795
N-[(S)-(2-chlorophenyl)-pyridin-2-ylmethyl]-1-(2-phenoxyethyl)piperidine-4-carboxamide
CID 137423554
N-[(4-chlorophenyl)-pyridin-2-ylmethyl]-1-[2-(2,6-difluorophenoxy)ethyl]piperidine-4-carboxamide
CID 121413311
N-[(S)-(4-chlorophenyl)-pyridin-2-ylmethyl]-1-[2-(2-methoxyphenoxy)ethyl]piperidine-4-carboxamide
CID 137423495
N-[(4-chlorophenyl)-(4-fluorophenyl)methyl]-1-(2-phenoxyethyl)piperidine-4-carboxamide
CID 121427392
N-[(4-chlorophenyl)-pyridin-2-ylmethyl]-1-[2-(2,4-difluorophenoxy)ethyl]piperidine-4-carboxamide
CID 121413281
N-[(S)-(4-chlorophenyl)-pyridin-2-ylmethyl]-1-[2-[2-(trifluoromethoxy)phenoxy]ethyl]piperidine-4-carboxamide
CID 137423552
N-[(4-chlorophenyl)-(2-methylphenyl)methyl]-1-(2-phenoxyethyl)piperidine-4-carboxamide;ethane
CID 145107785

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-pyridin-2-ylmethanamine;N-[(4-chlorophenyl)-pyridin-2-ylmethyl]-1-(2-phenoxyethyl)piperidine-4-carboxamide;1-(2-phenoxyethyl)piperidine-4-carboxylic acid?
The IUPAC name of (4-chlorophenyl)-pyridin-2-ylmethanamine;N-[(4-chlorophenyl)-pyridin-2-ylmethyl]-1-(2-phenoxyethyl)piperidine-4-carboxamide;1-(2-phenoxyethyl)piperidine-4-carboxylic acid (CID 161097139) is (4-chlorophenyl)-pyridin-2-ylmethanamine;N-[(4-chlorophenyl)-pyridin-2-ylmethyl]-1-(2-phenoxyethyl)piperidine-4-carboxamide;1-(2-phenoxyethyl)piperidine-4-carboxylic acid.
What is the SMILES notation for (4-chlorophenyl)-pyridin-2-ylmethanamine;N-[(4-chlorophenyl)-pyridin-2-ylmethyl]-1-(2-phenoxyethyl)piperidine-4-carboxamide;1-(2-phenoxyethyl)piperidine-4-carboxylic acid?
The canonical SMILES for (4-chlorophenyl)-pyridin-2-ylmethanamine;N-[(4-chlorophenyl)-pyridin-2-ylmethyl]-1-(2-phenoxyethyl)piperidine-4-carboxamide;1-(2-phenoxyethyl)piperidine-4-carboxylic acid is NC(c1ccc(Cl)cc1)c1ccccn1.O=C(NC(c1ccc(Cl)cc1)c1ccccn1)C1CCN(CCOc2ccccc2)CC1.O=C(O)C1CCN(CCOc2ccccc2)CC1.
What is the InChIKey of (4-chlorophenyl)-pyridin-2-ylmethanamine;N-[(4-chlorophenyl)-pyridin-2-ylmethyl]-1-(2-phenoxyethyl)piperidine-4-carboxamide;1-(2-phenoxyethyl)piperidine-4-carboxylic acid?
The InChIKey is UHYCMYCHOOTTDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O2.C14H19NO3.C12H11ClN2/c27-22-11-9-20(10-12-22)25(24-8-4-5-15-28-24)29-26(31)21-13-16-30(17-14-21)18-19-32-23-6-2-1-3-7-23;16-14(17)12-6-8-15(9-7-12)10-11-18-13-4-2-1-3-5-13;13-10-6-4-9(5-7-10)12(14)11-3-1-2-8-15-11/h1-12,15,21,25H,13-14,16-19H2,(H,29,31);1-5,12H,6-11H2,(H,16,17);1-8,12H,14H2.
What are the key properties of (4-chlorophenyl)-pyridin-2-ylmethanamine;N-[(4-chlorophenyl)-pyridin-2-ylmethyl]-1-(2-phenoxyethyl)piperidine-4-carboxamide;1-(2-phenoxyethyl)piperidine-4-carboxylic acid?
(4-chlorophenyl)-pyridin-2-ylmethanamine;N-[(4-chlorophenyl)-pyridin-2-ylmethyl]-1-(2-phenoxyethyl)piperidine-4-carboxamide;1-(2-phenoxyethyl)piperidine-4-carboxylic acid has a molecular weight of 917.98 g/mol, XLogP of 9.38, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-pyridin-2-ylmethanamine;N-[(4-chlorophenyl)-pyridin-2-ylmethyl]-1-(2-phenoxyethyl)piperidine-4-carboxamide;1-(2-phenoxyethyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 161097139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).