N-[4-[3-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]propyl]phenyl]-9-oxothioxanthene-4-carboxamide

C34H34N2O4S — CID 22917135

IUPACN-[4-[3-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]propyl]phenyl]-9-oxothioxanthene-4-carboxamide
SMILESCOc1ccc(CC(C)NCCCc2ccc(NC(=O)c3cccc4c(=O)c5ccccc5sc34)cc2)cc1OC
InChIInChI=1S/C34H34N2O4S/c1-22(20-24-15-18-29(39-2)30(21-24)40-3)35-19-7-8-23-13-16-25(17-14-23)36-34(38)28-11-6-10-27-32(37)26-9-4-5-12-31(26)41-33(27)28/h4-6,9-18,21-22,35H,7-8,19-20H2,1-3H3,(H,36,38)
InChIKeyXTMKDZOCDNUVHK-UHFFFAOYSA-N
MW566.72 g/mol
LogP6.84
Rot. Bonds11

About N-[4-[3-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]propyl]phenyl]-9-oxothioxanthene-4-carboxamide

N-[4-[3-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]propyl]phenyl]-9-oxothioxanthene-4-carboxamide (PubChem CID 22917135) has the molecular formula C34H34N2O4S and a molecular weight of 566.72 g/mol. Its IUPAC name is N-[4-[3-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]propyl]phenyl]-9-oxothioxanthene-4-carboxamide.

Molecular Properties

Compound NameN-[4-[3-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]propyl]phenyl]-9-oxothioxanthene-4-carboxamide
PubChem CID22917135
Molecular FormulaC34H34N2O4S
Molecular Weight566.72 g/mol
Exact Mass566.22
IUPAC NameN-[4-[3-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]propyl]phenyl]-9-oxothioxanthene-4-carboxamide
SMILESCOc1ccc(CC(C)NCCCc2ccc(NC(=O)c3cccc4c(=O)c5ccccc5sc34)cc2)cc1OC
InChIInChI=1S/C34H34N2O4S/c1-22(20-24-15-18-29(39-2)30(21-24)40-3)35-19-7-8-23-13-16-25(17-14-23)36-34(38)28-11-6-10-27-32(37)26-9-4-5-12-31(26)41-33(27)28/h4-6,9-18,21-22,35H,7-8,19-20H2,1-3H3,(H,36,38)
InChIKeyXTMKDZOCDNUVHK-UHFFFAOYSA-N
XLogP6.84
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.72
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

N-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]phenyl]-9-oxothioxanthene-4-carboxamide
CID 10008159
N-[4-[3-(3,4-dimethoxy-N-methylanilino)propoxy]phenyl]-9-oxothioxanthene-4-carboxamide
CID 57089519
N-[4-[2-(3,4-dimethoxy-N-methylanilino)ethoxy]phenyl]-9-oxothioxanthene-4-carboxamide
CID 56977715
5-amino-N-[4-[4-[2-(3,4-dimethoxyphenyl)ethylamino]butyl]phenyl]-9-oxo-10H-acridine-4-carboxamide
CID 19974511
N-[4-[4-[(3,4-dimethoxyphenyl)methyl-methylamino]butyl]phenyl]-9-oxo-10H-acridine-4-carboxamide;oxalic acid
CID 162331024
N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]phenyl]-5-methoxy-9-oxo-10H-acridine-4-carboxamide
CID 10392830
N-(4-butylphenyl)-2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanylbenzamide
CID 24628497
1-[3-(3,4-dimethoxyphenyl)propyl]-3-phenylurea
CID 48559749
N-[4-[4-[2-(3,4-dimethoxyphenyl)ethylamino]but-2-enyl]phenyl]-9-oxo-10H-acridine-4-carboxamide
CID 67692252
N-[1-(3,4-dimethoxyphenyl)propan-2-yl]-N',N'-dimethylpropane-1,3-diamine
CID 43201516
N'-[(3,4-dimethoxyphenyl)methyl]-N-(3-phenylpropyl)propanediamide
CID 108949889
1-(3,4-dimethoxyphenyl)-N-[2-(2-methoxyphenyl)ethyl]propan-2-amine;formic acid
CID 171992261

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]propyl]phenyl]-9-oxothioxanthene-4-carboxamide?
The IUPAC name of N-[4-[3-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]propyl]phenyl]-9-oxothioxanthene-4-carboxamide (CID 22917135) is N-[4-[3-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]propyl]phenyl]-9-oxothioxanthene-4-carboxamide.
What is the SMILES notation for N-[4-[3-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]propyl]phenyl]-9-oxothioxanthene-4-carboxamide?
The canonical SMILES for N-[4-[3-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]propyl]phenyl]-9-oxothioxanthene-4-carboxamide is COc1ccc(CC(C)NCCCc2ccc(NC(=O)c3cccc4c(=O)c5ccccc5sc34)cc2)cc1OC.
What is the InChIKey of N-[4-[3-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]propyl]phenyl]-9-oxothioxanthene-4-carboxamide?
The InChIKey is XTMKDZOCDNUVHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N2O4S/c1-22(20-24-15-18-29(39-2)30(21-24)40-3)35-19-7-8-23-13-16-25(17-14-23)36-34(38)28-11-6-10-27-32(37)26-9-4-5-12-31(26)41-33(27)28/h4-6,9-18,21-22,35H,7-8,19-20H2,1-3H3,(H,36,38).
What are the key properties of N-[4-[3-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]propyl]phenyl]-9-oxothioxanthene-4-carboxamide?
N-[4-[3-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]propyl]phenyl]-9-oxothioxanthene-4-carboxamide has a molecular weight of 566.72 g/mol, XLogP of 6.84, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]propyl]phenyl]-9-oxothioxanthene-4-carboxamide is sourced from PubChem (CID 22917135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).