formic acid;4-(furan-3-yl)-N-[(2-hexoxyphenyl)-hydroxymethyl]-N-(3-morpholin-4-ylpropyl)benzamide

C32H42N2O7 — CID 145060830

IUPACformic acid;4-(furan-3-yl)-N-[(2-hexoxyphenyl)-hydroxymethyl]-N-(3-morpholin-4-ylpropyl)benzamide
SMILESCCCCCCOc1ccccc1C(O)N(CCCN1CCOCC1)C(=O)c1ccc(-c2ccoc2)cc1.O=CO
InChIInChI=1S/C31H40N2O5.CH2O2/c1-2-3-4-7-20-38-29-10-6-5-9-28(29)31(35)33(17-8-16-32-18-22-36-23-19-32)30(34)26-13-11-25(12-14-26)27-15-21-37-24-27;2-1-3/h5-6,9-15,21,24,31,35H,2-4,7-8,16-20,22-23H2,1H3;1H,(H,2,3)
InChIKeyRBJIWFMUEUMHEF-UHFFFAOYSA-N
MW566.70 g/mol
LogP5.46
Rot. Bonds14

About formic acid;4-(furan-3-yl)-N-[(2-hexoxyphenyl)-hydroxymethyl]-N-(3-morpholin-4-ylpropyl)benzamide

formic acid;4-(furan-3-yl)-N-[(2-hexoxyphenyl)-hydroxymethyl]-N-(3-morpholin-4-ylpropyl)benzamide (PubChem CID 145060830) has the molecular formula C32H42N2O7 and a molecular weight of 566.70 g/mol. Its IUPAC name is formic acid;4-(furan-3-yl)-N-[(2-hexoxyphenyl)-hydroxymethyl]-N-(3-morpholin-4-ylpropyl)benzamide.

Molecular Properties

Compound Nameformic acid;4-(furan-3-yl)-N-[(2-hexoxyphenyl)-hydroxymethyl]-N-(3-morpholin-4-ylpropyl)benzamide
PubChem CID145060830
Molecular FormulaC32H42N2O7
Molecular Weight566.70 g/mol
Exact Mass566.30
IUPAC Nameformic acid;4-(furan-3-yl)-N-[(2-hexoxyphenyl)-hydroxymethyl]-N-(3-morpholin-4-ylpropyl)benzamide
SMILESCCCCCCOc1ccccc1C(O)N(CCCN1CCOCC1)C(=O)c1ccc(-c2ccoc2)cc1.O=CO
InChIInChI=1S/C31H40N2O5.CH2O2/c1-2-3-4-7-20-38-29-10-6-5-9-28(29)31(35)33(17-8-16-32-18-22-36-23-19-32)30(34)26-13-11-25(12-14-26)27-15-21-37-24-27;2-1-3/h5-6,9-15,21,24,31,35H,2-4,7-8,16-20,22-23H2,1H3;1H,(H,2,3)
InChIKeyRBJIWFMUEUMHEF-UHFFFAOYSA-N
XLogP5.46
TPSA112.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.70
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

N-[(2-hexoxyphenyl)-hydroxymethyl]-N-(3-morpholin-4-ylpropyl)-4-thiophen-3-ylbenzamide
CID 145061262
6-[2-[deuterio-[[4-(furan-3-yl)benzoyl]-(3-morpholin-4-ylpropyl)amino]methyl]phenoxy]hexanoic acid
CID 121270185
N-cyclopropyl-N-[(2-hexoxyphenyl)-hydroxymethyl]-4-(2-methylphenyl)benzamide;formic acid
CID 145060536
4-[4-(2-butoxyphenoxy)butyl]morpholine;hydrochloride
CID 2993517
N-cyclopropyl-N-[(2-hexoxyphenyl)-hydroxymethyl]-4-[4-(trifluoromethyl)phenyl]benzamide
CID 145060609
N-[dihydroxy(phenyl)methyl]-4-(furan-3-yl)-N-[(2-hexoxyphenyl)methyl]benzamide;N-hydroxyformamide
CID 145060891
4-[4-(2-propoxyphenoxy)butyl]morpholine;hydrochloride
CID 2994701
N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-phenylbenzamide
CID 43998597
2-(6-morpholin-4-ylhexoxy)phenol
CID 10149383
2-(8-morpholin-4-yloctoxy)phenol
CID 10193177
N-(3-morpholin-4-ylpropyl)-3-(2-octadecoxyphenyl)propanamide;hydrochloride
CID 18520283
N-cyclopropyl-N-[(2-hexoxyphenyl)-hydroxymethyl]-4-naphthalen-1-ylbenzamide
CID 145060856

Frequently Asked Questions

What is the IUPAC name of formic acid;4-(furan-3-yl)-N-[(2-hexoxyphenyl)-hydroxymethyl]-N-(3-morpholin-4-ylpropyl)benzamide?
The IUPAC name of formic acid;4-(furan-3-yl)-N-[(2-hexoxyphenyl)-hydroxymethyl]-N-(3-morpholin-4-ylpropyl)benzamide (CID 145060830) is formic acid;4-(furan-3-yl)-N-[(2-hexoxyphenyl)-hydroxymethyl]-N-(3-morpholin-4-ylpropyl)benzamide.
What is the SMILES notation for formic acid;4-(furan-3-yl)-N-[(2-hexoxyphenyl)-hydroxymethyl]-N-(3-morpholin-4-ylpropyl)benzamide?
The canonical SMILES for formic acid;4-(furan-3-yl)-N-[(2-hexoxyphenyl)-hydroxymethyl]-N-(3-morpholin-4-ylpropyl)benzamide is CCCCCCOc1ccccc1C(O)N(CCCN1CCOCC1)C(=O)c1ccc(-c2ccoc2)cc1.O=CO.
What is the InChIKey of formic acid;4-(furan-3-yl)-N-[(2-hexoxyphenyl)-hydroxymethyl]-N-(3-morpholin-4-ylpropyl)benzamide?
The InChIKey is RBJIWFMUEUMHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N2O5.CH2O2/c1-2-3-4-7-20-38-29-10-6-5-9-28(29)31(35)33(17-8-16-32-18-22-36-23-19-32)30(34)26-13-11-25(12-14-26)27-15-21-37-24-27;2-1-3/h5-6,9-15,21,24,31,35H,2-4,7-8,16-20,22-23H2,1H3;1H,(H,2,3).
What are the key properties of formic acid;4-(furan-3-yl)-N-[(2-hexoxyphenyl)-hydroxymethyl]-N-(3-morpholin-4-ylpropyl)benzamide?
formic acid;4-(furan-3-yl)-N-[(2-hexoxyphenyl)-hydroxymethyl]-N-(3-morpholin-4-ylpropyl)benzamide has a molecular weight of 566.70 g/mol, XLogP of 5.46, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;4-(furan-3-yl)-N-[(2-hexoxyphenyl)-hydroxymethyl]-N-(3-morpholin-4-ylpropyl)benzamide is sourced from PubChem (CID 145060830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).