N-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-hydroxyhexyl]acridine-9-carboxamide

C42H42N2O5 — CID 169433005

IUPACN-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-hydroxyhexyl]acridine-9-carboxamide
SMILESCOc1ccc(C(OCC(CO)CCCCNC(=O)c2c3ccccc3nc3ccccc23)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C42H42N2O5/c1-47-34-23-19-32(20-24-34)42(31-13-4-3-5-14-31,33-21-25-35(48-2)26-22-33)49-29-30(28-45)12-10-11-27-43-41(46)40-36-15-6-8-17-38(36)44-39-18-9-7-16-37(39)40/h3-9,13-26,30,45H,10-12,27-29H2,1-2H3,(H,43,46)
InChIKeyPYTBBADOAUBOQD-UHFFFAOYSA-N
MW654.81 g/mol
LogP7.92
Rot. Bonds15

About N-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-hydroxyhexyl]acridine-9-carboxamide

N-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-hydroxyhexyl]acridine-9-carboxamide (PubChem CID 169433005) has the molecular formula C42H42N2O5 and a molecular weight of 654.81 g/mol. Its IUPAC name is N-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-hydroxyhexyl]acridine-9-carboxamide.

Molecular Properties

Compound NameN-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-hydroxyhexyl]acridine-9-carboxamide
PubChem CID169433005
Molecular FormulaC42H42N2O5
Molecular Weight654.81 g/mol
Exact Mass654.31
IUPAC NameN-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-hydroxyhexyl]acridine-9-carboxamide
SMILESCOc1ccc(C(OCC(CO)CCCCNC(=O)c2c3ccccc3nc3ccccc23)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C42H42N2O5/c1-47-34-23-19-32(20-24-34)42(31-13-4-3-5-14-31,33-21-25-35(48-2)26-22-33)49-29-30(28-45)12-10-11-27-43-41(46)40-36-15-6-8-17-38(36)44-39-18-9-7-16-37(39)40/h3-9,13-26,30,45H,10-12,27-29H2,1-2H3,(H,43,46)
InChIKeyPYTBBADOAUBOQD-UHFFFAOYSA-N
XLogP7.92
TPSA89.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.81
LogP ≤ 57.92
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'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

N-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-hydroxyhexyl]-3-(3-methyldiazirin-3-yl)propanamide
CID 172990068
[4-[[1-[[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropan-2-yl]amino]-1-oxo-6-[4-(trimethylazaniumyl)butanoylamino]hexan-2-yl]amino]-4-oxobutyl]-trimethylazanium
CID 177234383
N-(5,5-dimethylhexyl)acridine-9-carboxamide
CID 88589115
(2R,3R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]butane-1,2,3-triol
CID 67864554
[2-methoxy-3-[(4-methoxyphenyl)-diphenylmethoxy]propyl] N-octadecylcarbamate
CID 19780189
2-(4-methoxyphenyl)-N-[4-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]butyl]quinoline-4-carboxamide
CID 3631336
3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropanamide
CID 91429970
2-(4-methoxyphenyl)-N-(3-methoxypropyl)quinoline-4-carboxamide
CID 2078342
N-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropan-2-yl]-5-(dimethylamino)naphthalene-1-sulfonamide
CID 3556287
3-amino-4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-ol
CID 135215394
2-[bis(4-methoxyphenyl)-phenylmethoxy]-1-phenylethanol
CID 11112996
N-[4-[bis(4-methoxyphenyl)-phenylmethoxy]butyl]-9-hydroxy-4-oxononanamide
CID 158860179

Frequently Asked Questions

What is the IUPAC name of N-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-hydroxyhexyl]acridine-9-carboxamide?
The IUPAC name of N-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-hydroxyhexyl]acridine-9-carboxamide (CID 169433005) is N-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-hydroxyhexyl]acridine-9-carboxamide.
What is the SMILES notation for N-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-hydroxyhexyl]acridine-9-carboxamide?
The canonical SMILES for N-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-hydroxyhexyl]acridine-9-carboxamide is COc1ccc(C(OCC(CO)CCCCNC(=O)c2c3ccccc3nc3ccccc23)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of N-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-hydroxyhexyl]acridine-9-carboxamide?
The InChIKey is PYTBBADOAUBOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42N2O5/c1-47-34-23-19-32(20-24-34)42(31-13-4-3-5-14-31,33-21-25-35(48-2)26-22-33)49-29-30(28-45)12-10-11-27-43-41(46)40-36-15-6-8-17-38(36)44-39-18-9-7-16-37(39)40/h3-9,13-26,30,45H,10-12,27-29H2,1-2H3,(H,43,46).
What are the key properties of N-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-hydroxyhexyl]acridine-9-carboxamide?
N-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-hydroxyhexyl]acridine-9-carboxamide has a molecular weight of 654.81 g/mol, XLogP of 7.92, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-hydroxyhexyl]acridine-9-carboxamide is sourced from PubChem (CID 169433005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).