N-[(2-hexoxyphenyl)methyl]-N-[hydroxy(phenyl)methyl]-4-pyridin-3-ylbenzamide

C32H34N2O3 — CID 145060870

IUPACN-[(2-hexoxyphenyl)methyl]-N-[hydroxy(phenyl)methyl]-4-pyridin-3-ylbenzamide
SMILESCCCCCCOc1ccccc1CN(C(=O)c1ccc(-c2cccnc2)cc1)C(O)c1ccccc1
InChIInChI=1S/C32H34N2O3/c1-2-3-4-10-22-37-30-16-9-8-14-29(30)24-34(31(35)26-12-6-5-7-13-26)32(36)27-19-17-25(18-20-27)28-15-11-21-33-23-28/h5-9,11-21,23,31,35H,2-4,10,22,24H2,1H3
InChIKeyIPSYFNSYNOEFML-UHFFFAOYSA-N
MW494.64 g/mol
LogP7.04
Rot. Bonds12

About N-[(2-hexoxyphenyl)methyl]-N-[hydroxy(phenyl)methyl]-4-pyridin-3-ylbenzamide

N-[(2-hexoxyphenyl)methyl]-N-[hydroxy(phenyl)methyl]-4-pyridin-3-ylbenzamide (PubChem CID 145060870) has the molecular formula C32H34N2O3 and a molecular weight of 494.64 g/mol. Its IUPAC name is N-[(2-hexoxyphenyl)methyl]-N-[hydroxy(phenyl)methyl]-4-pyridin-3-ylbenzamide.

Molecular Properties

Compound NameN-[(2-hexoxyphenyl)methyl]-N-[hydroxy(phenyl)methyl]-4-pyridin-3-ylbenzamide
PubChem CID145060870
Molecular FormulaC32H34N2O3
Molecular Weight494.64 g/mol
Exact Mass494.26
IUPAC NameN-[(2-hexoxyphenyl)methyl]-N-[hydroxy(phenyl)methyl]-4-pyridin-3-ylbenzamide
SMILESCCCCCCOc1ccccc1CN(C(=O)c1ccc(-c2cccnc2)cc1)C(O)c1ccccc1
InChIInChI=1S/C32H34N2O3/c1-2-3-4-10-22-37-30-16-9-8-14-29(30)24-34(31(35)26-12-6-5-7-13-26)32(36)27-19-17-25(18-20-27)28-15-11-21-33-23-28/h5-9,11-21,23,31,35H,2-4,10,22,24H2,1H3
InChIKeyIPSYFNSYNOEFML-UHFFFAOYSA-N
XLogP7.04
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.64
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

6-[2-[deuterio-[propan-2-yl-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid
CID 121270207
6-[2-[[cyclopentyl-(4-pyridin-3-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid
CID 121270730
6-[2-[dideuterio-[(4-phenylbenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid
CID 121270928
3-(4-octoxyphenyl)pyridine
CID 90176946
6-[2-[[butan-2-yl-(4-phenylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid
CID 121270511
N'-(4-pentoxybenzoyl)-4-pyridin-3-ylbenzohydrazide
CID 58858349
N-benzyl-N-[deuterio-[2-(7-hydroxy-6-oxoheptoxy)phenyl]methyl]-4-thiophen-3-ylbenzamide;6-[2-[[(4-bromobenzoyl)-butan-2-ylamino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[butan-2-yl-(4-phenylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[butan-2-yl-(4-pyridin-3-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[butan-2-yl-(4-pyridin-4-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid
CID 158733228
N-[dihydroxy(phenyl)methyl]-N-[(2-hexoxyphenyl)methyl]-4-thiophen-3-ylbenzamide;formic acid
CID 145061253
6-[2-[[(4-methoxybenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid
CID 86282642
6-[2-[[2-deuteriopropan-2-yl-[4-[3-(furan-3-yl)phenyl]benzoyl]amino]methyl]phenoxy]hexanoic acid
CID 121270426
6-[2-[[(1-deuterio-2-pyridin-2-ylethyl)-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[(4-pyridin-3-ylbenzoyl)-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[(4-pyridin-4-ylbenzoyl)-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid
CID 159112498
N-[(2-hexoxyphenyl)methyl]-N-(1-hydroxycyclopropyl)-4-[3-(trifluoromethyl)phenyl]benzamide
CID 145060810

Frequently Asked Questions

What is the IUPAC name of N-[(2-hexoxyphenyl)methyl]-N-[hydroxy(phenyl)methyl]-4-pyridin-3-ylbenzamide?
The IUPAC name of N-[(2-hexoxyphenyl)methyl]-N-[hydroxy(phenyl)methyl]-4-pyridin-3-ylbenzamide (CID 145060870) is N-[(2-hexoxyphenyl)methyl]-N-[hydroxy(phenyl)methyl]-4-pyridin-3-ylbenzamide.
What is the SMILES notation for N-[(2-hexoxyphenyl)methyl]-N-[hydroxy(phenyl)methyl]-4-pyridin-3-ylbenzamide?
The canonical SMILES for N-[(2-hexoxyphenyl)methyl]-N-[hydroxy(phenyl)methyl]-4-pyridin-3-ylbenzamide is CCCCCCOc1ccccc1CN(C(=O)c1ccc(-c2cccnc2)cc1)C(O)c1ccccc1.
What is the InChIKey of N-[(2-hexoxyphenyl)methyl]-N-[hydroxy(phenyl)methyl]-4-pyridin-3-ylbenzamide?
The InChIKey is IPSYFNSYNOEFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N2O3/c1-2-3-4-10-22-37-30-16-9-8-14-29(30)24-34(31(35)26-12-6-5-7-13-26)32(36)27-19-17-25(18-20-27)28-15-11-21-33-23-28/h5-9,11-21,23,31,35H,2-4,10,22,24H2,1H3.
What are the key properties of N-[(2-hexoxyphenyl)methyl]-N-[hydroxy(phenyl)methyl]-4-pyridin-3-ylbenzamide?
N-[(2-hexoxyphenyl)methyl]-N-[hydroxy(phenyl)methyl]-4-pyridin-3-ylbenzamide has a molecular weight of 494.64 g/mol, XLogP of 7.04, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-hexoxyphenyl)methyl]-N-[hydroxy(phenyl)methyl]-4-pyridin-3-ylbenzamide is sourced from PubChem (CID 145060870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).