5-[bis(2-methoxyethyl)amino]-2-[[3-[[4-[bis(2-methoxyethyl)amino]-2-hydroxyphenyl]methylamino]butan-2-ylamino]methyl]phenol

C30H50N4O6 — CID 123557475

IUPAC5-[bis(2-methoxyethyl)amino]-2-[[3-[[4-[bis(2-methoxyethyl)amino]-2-hydroxyphenyl]methylamino]butan-2-ylamino]methyl]phenol
SMILESCOCCN(CCOC)c1ccc(CNC(C)C(C)NCc2ccc(N(CCOC)CCOC)cc2O)c(O)c1
InChIInChI=1S/C30H50N4O6/c1-23(31-21-25-7-9-27(19-29(25)35)33(11-15-37-3)12-16-38-4)24(2)32-22-26-8-10-28(20-30(26)36)34(13-17-39-5)14-18-40-6/h7-10,19-20,23-24,31-32,35-36H,11-18,21-22H2,1-6H3
InChIKeyHAILGVOANUHRJN-UHFFFAOYSA-N
MW562.75 g/mol
LogP2.95
Rot. Bonds21

About 5-[bis(2-methoxyethyl)amino]-2-[[3-[[4-[bis(2-methoxyethyl)amino]-2-hydroxyphenyl]methylamino]butan-2-ylamino]methyl]phenol

5-[bis(2-methoxyethyl)amino]-2-[[3-[[4-[bis(2-methoxyethyl)amino]-2-hydroxyphenyl]methylamino]butan-2-ylamino]methyl]phenol (PubChem CID 123557475) has the molecular formula C30H50N4O6 and a molecular weight of 562.75 g/mol. Its IUPAC name is 5-[bis(2-methoxyethyl)amino]-2-[[3-[[4-[bis(2-methoxyethyl)amino]-2-hydroxyphenyl]methylamino]butan-2-ylamino]methyl]phenol.

Molecular Properties

Compound Name5-[bis(2-methoxyethyl)amino]-2-[[3-[[4-[bis(2-methoxyethyl)amino]-2-hydroxyphenyl]methylamino]butan-2-ylamino]methyl]phenol
PubChem CID123557475
Molecular FormulaC30H50N4O6
Molecular Weight562.75 g/mol
Exact Mass562.37
IUPAC Name5-[bis(2-methoxyethyl)amino]-2-[[3-[[4-[bis(2-methoxyethyl)amino]-2-hydroxyphenyl]methylamino]butan-2-ylamino]methyl]phenol
SMILESCOCCN(CCOC)c1ccc(CNC(C)C(C)NCc2ccc(N(CCOC)CCOC)cc2O)c(O)c1
InChIInChI=1S/C30H50N4O6/c1-23(31-21-25-7-9-27(19-29(25)35)33(11-15-37-3)12-16-38-4)24(2)32-22-26-8-10-28(20-30(26)36)34(13-17-39-5)14-18-40-6/h7-10,19-20,23-24,31-32,35-36H,11-18,21-22H2,1-6H3
InChIKeyHAILGVOANUHRJN-UHFFFAOYSA-N
XLogP2.95
TPSA107.92 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.75
LogP ≤ 52.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

N,N-bis(2-methoxyethyl)-3-methyl-4-(methylaminomethyl)aniline
CID 55039064
4-(2-aminopropyl)-N,N-bis(2-methoxyethyl)-3-methylaniline
CID 63815315
4-[[2-[2-methoxyethyl(methyl)amino]ethylamino]methyl]benzene-1,3-diol
CID 62842890
2-[2-(bromomethyl)phenyl]-4-N,4-N-bis(2-methoxyethyl)benzene-1,4-diamine
CID 18371437
4-[(1R)-1-aminoethyl]-N,N-bis(2-methoxyethyl)aniline
CID 55189419
N,N-bis(2-methoxyethyl)-4-[1-(propylamino)ethyl]aniline
CID 61418340
5-chloro-N-(2-methoxyethyl)-N-(2-methylpropyl)-2-[(propan-2-ylamino)methyl]aniline
CID 114849511
4-N-(2-methoxyethyl)-2-methyl-4-N-(2-methylpropyl)benzene-1,4-diamine
CID 54987138
2-(4-fluorophenyl)-4-N,4-N-bis(2-methoxyethyl)benzene-1,4-diamine
CID 18371224
4-(aminomethyl)-3-chloro-N-(2-methoxyethyl)-N-(3-methoxypropyl)aniline
CID 55152229
[4-[bis(2-methoxyethyl)amino]phenyl] N-pentan-2-ylcarbamate
CID 20812634
2-(ethylaminomethyl)-4-fluoro-N-(2-methoxyethyl)-N-propan-2-ylaniline
CID 82961156

Frequently Asked Questions

What is the IUPAC name of 5-[bis(2-methoxyethyl)amino]-2-[[3-[[4-[bis(2-methoxyethyl)amino]-2-hydroxyphenyl]methylamino]butan-2-ylamino]methyl]phenol?
The IUPAC name of 5-[bis(2-methoxyethyl)amino]-2-[[3-[[4-[bis(2-methoxyethyl)amino]-2-hydroxyphenyl]methylamino]butan-2-ylamino]methyl]phenol (CID 123557475) is 5-[bis(2-methoxyethyl)amino]-2-[[3-[[4-[bis(2-methoxyethyl)amino]-2-hydroxyphenyl]methylamino]butan-2-ylamino]methyl]phenol.
What is the SMILES notation for 5-[bis(2-methoxyethyl)amino]-2-[[3-[[4-[bis(2-methoxyethyl)amino]-2-hydroxyphenyl]methylamino]butan-2-ylamino]methyl]phenol?
The canonical SMILES for 5-[bis(2-methoxyethyl)amino]-2-[[3-[[4-[bis(2-methoxyethyl)amino]-2-hydroxyphenyl]methylamino]butan-2-ylamino]methyl]phenol is COCCN(CCOC)c1ccc(CNC(C)C(C)NCc2ccc(N(CCOC)CCOC)cc2O)c(O)c1.
What is the InChIKey of 5-[bis(2-methoxyethyl)amino]-2-[[3-[[4-[bis(2-methoxyethyl)amino]-2-hydroxyphenyl]methylamino]butan-2-ylamino]methyl]phenol?
The InChIKey is HAILGVOANUHRJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50N4O6/c1-23(31-21-25-7-9-27(19-29(25)35)33(11-15-37-3)12-16-38-4)24(2)32-22-26-8-10-28(20-30(26)36)34(13-17-39-5)14-18-40-6/h7-10,19-20,23-24,31-32,35-36H,11-18,21-22H2,1-6H3.
What are the key properties of 5-[bis(2-methoxyethyl)amino]-2-[[3-[[4-[bis(2-methoxyethyl)amino]-2-hydroxyphenyl]methylamino]butan-2-ylamino]methyl]phenol?
5-[bis(2-methoxyethyl)amino]-2-[[3-[[4-[bis(2-methoxyethyl)amino]-2-hydroxyphenyl]methylamino]butan-2-ylamino]methyl]phenol has a molecular weight of 562.75 g/mol, XLogP of 2.95, 21 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bis(2-methoxyethyl)amino]-2-[[3-[[4-[bis(2-methoxyethyl)amino]-2-hydroxyphenyl]methylamino]butan-2-ylamino]methyl]phenol is sourced from PubChem (CID 123557475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).