N-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-hydroxyhexyl]-3-(3-methyldiazirin-3-yl)propanamide

C33H41N3O5 — CID 172990068

IUPACN-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-hydroxyhexyl]-3-(3-methyldiazirin-3-yl)propanamide
SMILESCOc1ccc(C(OCC(CO)CCCCNC(=O)CCC2(C)N=N2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C33H41N3O5/c1-32(35-36-32)21-20-31(38)34-22-8-7-9-25(23-37)24-41-33(26-10-5-4-6-11-26,27-12-16-29(39-2)17-13-27)28-14-18-30(40-3)19-15-28/h4-6,10-19,25,37H,7-9,20-24H2,1-3H3,(H,34,38)
InChIKeyCGFDTIXYYARUPA-UHFFFAOYSA-N
MW559.71 g/mol
LogP5.87
Rot. Bonds17

About N-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-hydroxyhexyl]-3-(3-methyldiazirin-3-yl)propanamide

N-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-hydroxyhexyl]-3-(3-methyldiazirin-3-yl)propanamide (PubChem CID 172990068) has the molecular formula C33H41N3O5 and a molecular weight of 559.71 g/mol. Its IUPAC name is N-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-hydroxyhexyl]-3-(3-methyldiazirin-3-yl)propanamide.

Molecular Properties

Compound NameN-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-hydroxyhexyl]-3-(3-methyldiazirin-3-yl)propanamide
PubChem CID172990068
Molecular FormulaC33H41N3O5
Molecular Weight559.71 g/mol
Exact Mass559.30
IUPAC NameN-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-hydroxyhexyl]-3-(3-methyldiazirin-3-yl)propanamide
SMILESCOc1ccc(C(OCC(CO)CCCCNC(=O)CCC2(C)N=N2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C33H41N3O5/c1-32(35-36-32)21-20-31(38)34-22-8-7-9-25(23-37)24-41-33(26-10-5-4-6-11-26,27-12-16-29(39-2)17-13-27)28-14-18-30(40-3)19-15-28/h4-6,10-19,25,37H,7-9,20-24H2,1-3H3,(H,34,38)
InChIKeyCGFDTIXYYARUPA-UHFFFAOYSA-N
XLogP5.87
TPSA101.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.71
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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]acridine-9-carboxamide
CID 169433005
[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-[4-[bis(4-methoxyphenyl)-phenylmethoxy]butyl]-9-hydroxy-4-oxononanamide
CID 158860179
[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-[5-(dithiolan-3-yl)pentanoylamino]hexyl] 4-oxohexanoate
CID 90168126
(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
3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropanamide
CID 91429970
N-[(5S)-6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-5-(hex-5-ynoylamino)-6-oxohexyl]hex-5-ynamide
CID 118248995
4-[3-[2-[2-[3-[[(4-methoxyphenyl)-diphenylmethyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoic acid
CID 15218076
3-amino-4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-ol
CID 135215394
2-[bis(4-methoxyphenyl)-phenylmethoxy]-1-phenylethanol
CID 11112996
6-amino-N-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxybutan-2-yl]hexanamide
CID 68809639

Frequently Asked Questions

What is the IUPAC name of N-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-hydroxyhexyl]-3-(3-methyldiazirin-3-yl)propanamide?
The IUPAC name of N-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-hydroxyhexyl]-3-(3-methyldiazirin-3-yl)propanamide (CID 172990068) is N-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-hydroxyhexyl]-3-(3-methyldiazirin-3-yl)propanamide.
What is the SMILES notation for N-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-hydroxyhexyl]-3-(3-methyldiazirin-3-yl)propanamide?
The canonical SMILES for N-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-hydroxyhexyl]-3-(3-methyldiazirin-3-yl)propanamide is COc1ccc(C(OCC(CO)CCCCNC(=O)CCC2(C)N=N2)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of N-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-hydroxyhexyl]-3-(3-methyldiazirin-3-yl)propanamide?
The InChIKey is CGFDTIXYYARUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N3O5/c1-32(35-36-32)21-20-31(38)34-22-8-7-9-25(23-37)24-41-33(26-10-5-4-6-11-26,27-12-16-29(39-2)17-13-27)28-14-18-30(40-3)19-15-28/h4-6,10-19,25,37H,7-9,20-24H2,1-3H3,(H,34,38).
What are the key properties of N-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-hydroxyhexyl]-3-(3-methyldiazirin-3-yl)propanamide?
N-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-hydroxyhexyl]-3-(3-methyldiazirin-3-yl)propanamide has a molecular weight of 559.71 g/mol, XLogP of 5.87, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-hydroxyhexyl]-3-(3-methyldiazirin-3-yl)propanamide is sourced from PubChem (CID 172990068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).