N-(6-hydroxyhexyl)-2,3,6,7-tetramethoxyphenanthrene-9-carboxamide

C25H31NO6 — CID 50905867

IUPACN-(6-hydroxyhexyl)-2,3,6,7-tetramethoxyphenanthrene-9-carboxamide
SMILESCOc1cc2cc(C(=O)NCCCCCCO)c3cc(OC)c(OC)cc3c2cc1OC
InChIInChI=1S/C25H31NO6/c1-29-21-12-16-11-20(25(28)26-9-7-5-6-8-10-27)19-15-24(32-4)23(31-3)14-18(19)17(16)13-22(21)30-2/h11-15,27H,5-10H2,1-4H3,(H,26,28)
InChIKeyYPKOJDZXFQJLLK-UHFFFAOYSA-N
MW441.52 g/mol
LogP4.31
Rot. Bonds11

About N-(6-hydroxyhexyl)-2,3,6,7-tetramethoxyphenanthrene-9-carboxamide

N-(6-hydroxyhexyl)-2,3,6,7-tetramethoxyphenanthrene-9-carboxamide (PubChem CID 50905867) has the molecular formula C25H31NO6 and a molecular weight of 441.52 g/mol. Its IUPAC name is N-(6-hydroxyhexyl)-2,3,6,7-tetramethoxyphenanthrene-9-carboxamide.

Molecular Properties

Compound NameN-(6-hydroxyhexyl)-2,3,6,7-tetramethoxyphenanthrene-9-carboxamide
PubChem CID50905867
Molecular FormulaC25H31NO6
Molecular Weight441.52 g/mol
Exact Mass441.22
IUPAC NameN-(6-hydroxyhexyl)-2,3,6,7-tetramethoxyphenanthrene-9-carboxamide
SMILESCOc1cc2cc(C(=O)NCCCCCCO)c3cc(OC)c(OC)cc3c2cc1OC
InChIInChI=1S/C25H31NO6/c1-29-21-12-16-11-20(25(28)26-9-7-5-6-8-10-27)19-15-24(32-4)23(31-3)14-18(19)17(16)13-22(21)30-2/h11-15,27H,5-10H2,1-4H3,(H,26,28)
InChIKeyYPKOJDZXFQJLLK-UHFFFAOYSA-N
XLogP4.31
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 54.31
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_3', 'substructure': 'N/A'}

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Related Compounds

N-(11-hydroxyundecyl)-2-methoxynaphtho[2,1-f][1,3]benzodioxole-5-carboxamide
CID 16748842
N-(4-hydroxybutyl)-2,5-dimethoxybenzamide
CID 106843793
N-(4-hydroxybutyl)-2,3-dimethoxybenzamide
CID 106843372
N-(5-hydroxypentyl)-3,5-dimethoxy-4-methylbenzamide
CID 107318370
3-bromo-N-(4-hydroxybutyl)-2,5-dimethoxybenzamide
CID 106843728
5-amino-N-(4-hydroxybutyl)-2-methoxybenzamide
CID 106840078
3-hydroxy-N-(4-hydroxybutyl)-4-(2-methoxynaphthalen-1-yl)naphthalene-2-carboxamide
CID 102371243
N-hexyl-2,4,5-trimethoxybenzamide
CID 32646107
3-chloro-N-(5-hydroxypentyl)-4,5-dimethoxybenzamide
CID 107318683
N-(4-hydroxybutyl)-3-methoxypyridine-4-carboxamide
CID 106843109
3,5-dichloro-N-(5-hydroxypentyl)-4-methoxybenzamide
CID 107318553
N-(3-hydroxypropyl)-2-methoxy-3,5-dimethylbenzamide
CID 96661449

Frequently Asked Questions

What is the IUPAC name of N-(6-hydroxyhexyl)-2,3,6,7-tetramethoxyphenanthrene-9-carboxamide?
The IUPAC name of N-(6-hydroxyhexyl)-2,3,6,7-tetramethoxyphenanthrene-9-carboxamide (CID 50905867) is N-(6-hydroxyhexyl)-2,3,6,7-tetramethoxyphenanthrene-9-carboxamide.
What is the SMILES notation for N-(6-hydroxyhexyl)-2,3,6,7-tetramethoxyphenanthrene-9-carboxamide?
The canonical SMILES for N-(6-hydroxyhexyl)-2,3,6,7-tetramethoxyphenanthrene-9-carboxamide is COc1cc2cc(C(=O)NCCCCCCO)c3cc(OC)c(OC)cc3c2cc1OC.
What is the InChIKey of N-(6-hydroxyhexyl)-2,3,6,7-tetramethoxyphenanthrene-9-carboxamide?
The InChIKey is YPKOJDZXFQJLLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO6/c1-29-21-12-16-11-20(25(28)26-9-7-5-6-8-10-27)19-15-24(32-4)23(31-3)14-18(19)17(16)13-22(21)30-2/h11-15,27H,5-10H2,1-4H3,(H,26,28).
What are the key properties of N-(6-hydroxyhexyl)-2,3,6,7-tetramethoxyphenanthrene-9-carboxamide?
N-(6-hydroxyhexyl)-2,3,6,7-tetramethoxyphenanthrene-9-carboxamide has a molecular weight of 441.52 g/mol, XLogP of 4.31, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-hydroxyhexyl)-2,3,6,7-tetramethoxyphenanthrene-9-carboxamide is sourced from PubChem (CID 50905867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).