(3-methoxyphenyl)-pyridin-2-ylmethanamine;N-[(3-methoxyphenyl)-pyridin-2-ylmethyl]-1-(2-phenoxyethyl)piperidine-4-carboxamide;1-(2-phenoxyethyl)piperidine-4-carboxylic acid

C54H64N6O7 — CID 160546935

IUPAC(3-methoxyphenyl)-pyridin-2-ylmethanamine;N-[(3-methoxyphenyl)-pyridin-2-ylmethyl]-1-(2-phenoxyethyl)piperidine-4-carboxamide;1-(2-phenoxyethyl)piperidine-4-carboxylic acid
SMILESCOc1cccc(C(N)c2ccccn2)c1.COc1cccc(C(NC(=O)C2CCN(CCOc3ccccc3)CC2)c2ccccn2)c1.O=C(O)C1CCN(CCOc2ccccc2)CC1
InChIInChI=1S/C27H31N3O3.C14H19NO3.C13H14N2O/c1-32-24-11-7-8-22(20-24)26(25-12-5-6-15-28-25)29-27(31)21-13-16-30(17-14-21)18-19-33-23-9-3-2-4-10-23;16-14(17)12-6-8-15(9-7-12)10-11-18-13-4-2-1-3-5-13;1-16-11-6-4-5-10(9-11)13(14)12-7-2-3-8-15-12/h2-12,15,20-21,26H,13-14,16-19H2,1H3,(H,29,31);1-5,12H,6-11H2,(H,16,17);2-9,13H,14H2,1H3
InChIKeyQXOAJAYSACCMBX-UHFFFAOYSA-N
MW909.14 g/mol
LogP8.09
Rot. Bonds17

About (3-methoxyphenyl)-pyridin-2-ylmethanamine;N-[(3-methoxyphenyl)-pyridin-2-ylmethyl]-1-(2-phenoxyethyl)piperidine-4-carboxamide;1-(2-phenoxyethyl)piperidine-4-carboxylic acid

(3-methoxyphenyl)-pyridin-2-ylmethanamine;N-[(3-methoxyphenyl)-pyridin-2-ylmethyl]-1-(2-phenoxyethyl)piperidine-4-carboxamide;1-(2-phenoxyethyl)piperidine-4-carboxylic acid (PubChem CID 160546935) has the molecular formula C54H64N6O7 and a molecular weight of 909.14 g/mol. Its IUPAC name is (3-methoxyphenyl)-pyridin-2-ylmethanamine;N-[(3-methoxyphenyl)-pyridin-2-ylmethyl]-1-(2-phenoxyethyl)piperidine-4-carboxamide;1-(2-phenoxyethyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name(3-methoxyphenyl)-pyridin-2-ylmethanamine;N-[(3-methoxyphenyl)-pyridin-2-ylmethyl]-1-(2-phenoxyethyl)piperidine-4-carboxamide;1-(2-phenoxyethyl)piperidine-4-carboxylic acid
PubChem CID160546935
Molecular FormulaC54H64N6O7
Molecular Weight909.14 g/mol
Exact Mass908.48
IUPAC Name(3-methoxyphenyl)-pyridin-2-ylmethanamine;N-[(3-methoxyphenyl)-pyridin-2-ylmethyl]-1-(2-phenoxyethyl)piperidine-4-carboxamide;1-(2-phenoxyethyl)piperidine-4-carboxylic acid
SMILESCOc1cccc(C(N)c2ccccn2)c1.COc1cccc(C(NC(=O)C2CCN(CCOc3ccccc3)CC2)c2ccccn2)c1.O=C(O)C1CCN(CCOc2ccccc2)CC1
InChIInChI=1S/C27H31N3O3.C14H19NO3.C13H14N2O/c1-32-24-11-7-8-22(20-24)26(25-12-5-6-15-28-25)29-27(31)21-13-16-30(17-14-21)18-19-33-23-9-3-2-4-10-23;16-14(17)12-6-8-15(9-7-12)10-11-18-13-4-2-1-3-5-13;1-16-11-6-4-5-10(9-11)13(14)12-7-2-3-8-15-12/h2-12,15,20-21,26H,13-14,16-19H2,1H3,(H,29,31);1-5,12H,6-11H2,(H,16,17);2-9,13H,14H2,1H3
InChIKeyQXOAJAYSACCMBX-UHFFFAOYSA-N
XLogP8.09
TPSA161.60 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500909.14
LogP ≤ 58.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (3-methoxyphenyl)-pyridin-2-ylmethanamine;N-[(3-methoxyphenyl)-pyridin-2-ylmethyl]-1-(2-phenoxyethyl)piperidine-4-carboxamide;1-(2-phenoxyethyl)piperidine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3-methoxyphenyl)-pyridin-2-ylmethanamine;N-[(3-methoxyphenyl)-pyridin-2-ylmethyl]-1-(2-phenoxyethyl)piperidine-4-carboxamide;1-(2-phenoxyethyl)piperidine-4-carboxylic acid?
The IUPAC name of (3-methoxyphenyl)-pyridin-2-ylmethanamine;N-[(3-methoxyphenyl)-pyridin-2-ylmethyl]-1-(2-phenoxyethyl)piperidine-4-carboxamide;1-(2-phenoxyethyl)piperidine-4-carboxylic acid (CID 160546935) is (3-methoxyphenyl)-pyridin-2-ylmethanamine;N-[(3-methoxyphenyl)-pyridin-2-ylmethyl]-1-(2-phenoxyethyl)piperidine-4-carboxamide;1-(2-phenoxyethyl)piperidine-4-carboxylic acid.
What is the SMILES notation for (3-methoxyphenyl)-pyridin-2-ylmethanamine;N-[(3-methoxyphenyl)-pyridin-2-ylmethyl]-1-(2-phenoxyethyl)piperidine-4-carboxamide;1-(2-phenoxyethyl)piperidine-4-carboxylic acid?
The canonical SMILES for (3-methoxyphenyl)-pyridin-2-ylmethanamine;N-[(3-methoxyphenyl)-pyridin-2-ylmethyl]-1-(2-phenoxyethyl)piperidine-4-carboxamide;1-(2-phenoxyethyl)piperidine-4-carboxylic acid is COc1cccc(C(N)c2ccccn2)c1.COc1cccc(C(NC(=O)C2CCN(CCOc3ccccc3)CC2)c2ccccn2)c1.O=C(O)C1CCN(CCOc2ccccc2)CC1.
What is the InChIKey of (3-methoxyphenyl)-pyridin-2-ylmethanamine;N-[(3-methoxyphenyl)-pyridin-2-ylmethyl]-1-(2-phenoxyethyl)piperidine-4-carboxamide;1-(2-phenoxyethyl)piperidine-4-carboxylic acid?
The InChIKey is QXOAJAYSACCMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3.C14H19NO3.C13H14N2O/c1-32-24-11-7-8-22(20-24)26(25-12-5-6-15-28-25)29-27(31)21-13-16-30(17-14-21)18-19-33-23-9-3-2-4-10-23;16-14(17)12-6-8-15(9-7-12)10-11-18-13-4-2-1-3-5-13;1-16-11-6-4-5-10(9-11)13(14)12-7-2-3-8-15-12/h2-12,15,20-21,26H,13-14,16-19H2,1H3,(H,29,31);1-5,12H,6-11H2,(H,16,17);2-9,13H,14H2,1H3.
What are the key properties of (3-methoxyphenyl)-pyridin-2-ylmethanamine;N-[(3-methoxyphenyl)-pyridin-2-ylmethyl]-1-(2-phenoxyethyl)piperidine-4-carboxamide;1-(2-phenoxyethyl)piperidine-4-carboxylic acid?
(3-methoxyphenyl)-pyridin-2-ylmethanamine;N-[(3-methoxyphenyl)-pyridin-2-ylmethyl]-1-(2-phenoxyethyl)piperidine-4-carboxamide;1-(2-phenoxyethyl)piperidine-4-carboxylic acid has a molecular weight of 909.14 g/mol, XLogP of 8.09, 17 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxyphenyl)-pyridin-2-ylmethanamine;N-[(3-methoxyphenyl)-pyridin-2-ylmethyl]-1-(2-phenoxyethyl)piperidine-4-carboxamide;1-(2-phenoxyethyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 160546935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).