N-[(2-hexoxyphenyl)-hydroxymethyl]-N-(3-morpholin-4-ylpropyl)-4-thiophen-3-ylbenzamide

C31H40N2O4S — CID 145061262

IUPACN-[(2-hexoxyphenyl)-hydroxymethyl]-N-(3-morpholin-4-ylpropyl)-4-thiophen-3-ylbenzamide
SMILESCCCCCCOc1ccccc1C(O)N(CCCN1CCOCC1)C(=O)c1ccc(-c2ccsc2)cc1
InChIInChI=1S/C31H40N2O4S/c1-2-3-4-7-20-37-29-10-6-5-9-28(29)31(35)33(17-8-16-32-18-21-36-22-19-32)30(34)26-13-11-25(12-14-26)27-15-23-38-24-27/h5-6,9-15,23-24,31,35H,2-4,7-8,16-22H2,1H3
InChIKeyADTCJVOWHZSUJE-UHFFFAOYSA-N
MW536.74 g/mol
LogP6.23
Rot. Bonds14

About N-[(2-hexoxyphenyl)-hydroxymethyl]-N-(3-morpholin-4-ylpropyl)-4-thiophen-3-ylbenzamide

N-[(2-hexoxyphenyl)-hydroxymethyl]-N-(3-morpholin-4-ylpropyl)-4-thiophen-3-ylbenzamide (PubChem CID 145061262) has the molecular formula C31H40N2O4S and a molecular weight of 536.74 g/mol. Its IUPAC name is N-[(2-hexoxyphenyl)-hydroxymethyl]-N-(3-morpholin-4-ylpropyl)-4-thiophen-3-ylbenzamide.

Molecular Properties

Compound NameN-[(2-hexoxyphenyl)-hydroxymethyl]-N-(3-morpholin-4-ylpropyl)-4-thiophen-3-ylbenzamide
PubChem CID145061262
Molecular FormulaC31H40N2O4S
Molecular Weight536.74 g/mol
Exact Mass536.27
IUPAC NameN-[(2-hexoxyphenyl)-hydroxymethyl]-N-(3-morpholin-4-ylpropyl)-4-thiophen-3-ylbenzamide
SMILESCCCCCCOc1ccccc1C(O)N(CCCN1CCOCC1)C(=O)c1ccc(-c2ccsc2)cc1
InChIInChI=1S/C31H40N2O4S/c1-2-3-4-7-20-37-29-10-6-5-9-28(29)31(35)33(17-8-16-32-18-21-36-22-19-32)30(34)26-13-11-25(12-14-26)27-15-23-38-24-27/h5-6,9-15,23-24,31,35H,2-4,7-8,16-22H2,1H3
InChIKeyADTCJVOWHZSUJE-UHFFFAOYSA-N
XLogP6.23
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.74
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(2-hexoxyphenyl)-hydroxymethyl]-N-(3-morpholin-4-ylpropyl)-4-thiophen-3-ylbenzamide with MolForge

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

Launch Full Analysis

Related Compounds

formic acid;4-(furan-3-yl)-N-[(2-hexoxyphenyl)-hydroxymethyl]-N-(3-morpholin-4-ylpropyl)benzamide
CID 145060830
4-[4-(2-butoxyphenoxy)butyl]morpholine;hydrochloride
CID 2993517
N-cyclopropyl-N-[(2-hexoxyphenyl)-hydroxymethyl]-4-[4-(trifluoromethyl)phenyl]benzamide
CID 145060609
N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-phenylbenzamide
CID 43998597
4-[4-(2-propoxyphenoxy)butyl]morpholine;hydrochloride
CID 2994701
2-(8-morpholin-4-yloctoxy)phenol
CID 10193177
2-(6-morpholin-4-ylhexoxy)phenol
CID 10149383
N-[dihydroxy(phenyl)methyl]-N-[(2-hexoxyphenyl)methyl]-4-thiophen-3-ylbenzamide;formic acid
CID 145061253
N-(3-morpholin-4-ylpropyl)-3-(2-octadecoxyphenyl)propanamide;hydrochloride
CID 18520283
N-cyclopropyl-N-[(2-hexoxyphenyl)-hydroxymethyl]-4-naphthalen-1-ylbenzamide
CID 145060856
4-[6-(2-methylphenoxy)hexyl]morpholine
CID 5114307
2-(4-morpholin-4-ylbutoxy)phenol
CID 10214621

Frequently Asked Questions

What is the IUPAC name of N-[(2-hexoxyphenyl)-hydroxymethyl]-N-(3-morpholin-4-ylpropyl)-4-thiophen-3-ylbenzamide?
The IUPAC name of N-[(2-hexoxyphenyl)-hydroxymethyl]-N-(3-morpholin-4-ylpropyl)-4-thiophen-3-ylbenzamide (CID 145061262) is N-[(2-hexoxyphenyl)-hydroxymethyl]-N-(3-morpholin-4-ylpropyl)-4-thiophen-3-ylbenzamide.
What is the SMILES notation for N-[(2-hexoxyphenyl)-hydroxymethyl]-N-(3-morpholin-4-ylpropyl)-4-thiophen-3-ylbenzamide?
The canonical SMILES for N-[(2-hexoxyphenyl)-hydroxymethyl]-N-(3-morpholin-4-ylpropyl)-4-thiophen-3-ylbenzamide is CCCCCCOc1ccccc1C(O)N(CCCN1CCOCC1)C(=O)c1ccc(-c2ccsc2)cc1.
What is the InChIKey of N-[(2-hexoxyphenyl)-hydroxymethyl]-N-(3-morpholin-4-ylpropyl)-4-thiophen-3-ylbenzamide?
The InChIKey is ADTCJVOWHZSUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N2O4S/c1-2-3-4-7-20-37-29-10-6-5-9-28(29)31(35)33(17-8-16-32-18-21-36-22-19-32)30(34)26-13-11-25(12-14-26)27-15-23-38-24-27/h5-6,9-15,23-24,31,35H,2-4,7-8,16-22H2,1H3.
What are the key properties of N-[(2-hexoxyphenyl)-hydroxymethyl]-N-(3-morpholin-4-ylpropyl)-4-thiophen-3-ylbenzamide?
N-[(2-hexoxyphenyl)-hydroxymethyl]-N-(3-morpholin-4-ylpropyl)-4-thiophen-3-ylbenzamide has a molecular weight of 536.74 g/mol, XLogP of 6.23, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-hexoxyphenyl)-hydroxymethyl]-N-(3-morpholin-4-ylpropyl)-4-thiophen-3-ylbenzamide is sourced from PubChem (CID 145061262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).