[N-(2-ethoxyethyl)-4-[[4-[2-(hydroxymethoxy)ethyl-(hydroxymethyl)amino]phenyl]methyl]anilino]methanol

C22H32N2O5 — CID 122645262

IUPAC[N-(2-ethoxyethyl)-4-[[4-[2-(hydroxymethoxy)ethyl-(hydroxymethyl)amino]phenyl]methyl]anilino]methanol
SMILESCCOCCN(CO)c1ccc(Cc2ccc(N(CO)CCOCO)cc2)cc1
InChIInChI=1S/C22H32N2O5/c1-2-28-13-11-23(16-25)21-7-3-19(4-8-21)15-20-5-9-22(10-6-20)24(17-26)12-14-29-18-27/h3-10,25-27H,2,11-18H2,1H3
InChIKeyMPTCUIXGCDBTJW-UHFFFAOYSA-N
MW404.51 g/mol
LogP1.79
Rot. Bonds14

About [N-(2-ethoxyethyl)-4-[[4-[2-(hydroxymethoxy)ethyl-(hydroxymethyl)amino]phenyl]methyl]anilino]methanol

[N-(2-ethoxyethyl)-4-[[4-[2-(hydroxymethoxy)ethyl-(hydroxymethyl)amino]phenyl]methyl]anilino]methanol (PubChem CID 122645262) has the molecular formula C22H32N2O5 and a molecular weight of 404.51 g/mol. Its IUPAC name is [N-(2-ethoxyethyl)-4-[[4-[2-(hydroxymethoxy)ethyl-(hydroxymethyl)amino]phenyl]methyl]anilino]methanol.

Molecular Properties

Compound Name[N-(2-ethoxyethyl)-4-[[4-[2-(hydroxymethoxy)ethyl-(hydroxymethyl)amino]phenyl]methyl]anilino]methanol
PubChem CID122645262
Molecular FormulaC22H32N2O5
Molecular Weight404.51 g/mol
Exact Mass404.23
IUPAC Name[N-(2-ethoxyethyl)-4-[[4-[2-(hydroxymethoxy)ethyl-(hydroxymethyl)amino]phenyl]methyl]anilino]methanol
SMILESCCOCCN(CO)c1ccc(Cc2ccc(N(CO)CCOCO)cc2)cc1
InChIInChI=1S/C22H32N2O5/c1-2-28-13-11-23(16-25)21-7-3-19(4-8-21)15-20-5-9-22(10-6-20)24(17-26)12-14-29-18-27/h3-10,25-27H,2,11-18H2,1H3
InChIKeyMPTCUIXGCDBTJW-UHFFFAOYSA-N
XLogP1.79
TPSA85.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[4-[bis[2-(hydroxymethoxy)ethyl]amino]-N-(2-ethoxyethyl)anilino]ethoxymethanol
CID 158626212
[4-[bis(2-ethoxyethyl)amino]phenyl]methanol
CID 82951073
4-(aminomethyl)-N-(2-ethoxyethyl)-N-propylaniline
CID 43457117
N-benzyl-N-(2-ethoxyethyl)aniline
CID 57253291
[1-amino-3-[4-[2-ethoxyethyl(hydroxymethyl)amino]anilino]propan-2-yl] nitrite
CID 167055344
N-benzyl-N-(2-ethoxyethyl)-4-methoxyaniline
CID 78826514
N,N-dibutyl-4-[[4-(dibutylamino)phenyl]methyl]aniline
CID 67427433
[4-(ethoxymethyl)phenyl]methoxymethanol
CID 144565304
4-[3-ethoxypropyl(ethyl)amino]phenol
CID 57229004
1-[5-[2-ethoxyethyl(ethyl)amino]-2-pyridinyl]ethanol
CID 83132254
4-[bis(2-ethoxyethyl)amino]-2-methylbenzaldehyde
CID 82951514
4-[4-[[4-[4-(diethylamino)phenyl]phenyl]methyl]phenyl]-N,N-diethylaniline
CID 57112514

Frequently Asked Questions

What is the IUPAC name of [N-(2-ethoxyethyl)-4-[[4-[2-(hydroxymethoxy)ethyl-(hydroxymethyl)amino]phenyl]methyl]anilino]methanol?
The IUPAC name of [N-(2-ethoxyethyl)-4-[[4-[2-(hydroxymethoxy)ethyl-(hydroxymethyl)amino]phenyl]methyl]anilino]methanol (CID 122645262) is [N-(2-ethoxyethyl)-4-[[4-[2-(hydroxymethoxy)ethyl-(hydroxymethyl)amino]phenyl]methyl]anilino]methanol.
What is the SMILES notation for [N-(2-ethoxyethyl)-4-[[4-[2-(hydroxymethoxy)ethyl-(hydroxymethyl)amino]phenyl]methyl]anilino]methanol?
The canonical SMILES for [N-(2-ethoxyethyl)-4-[[4-[2-(hydroxymethoxy)ethyl-(hydroxymethyl)amino]phenyl]methyl]anilino]methanol is CCOCCN(CO)c1ccc(Cc2ccc(N(CO)CCOCO)cc2)cc1.
What is the InChIKey of [N-(2-ethoxyethyl)-4-[[4-[2-(hydroxymethoxy)ethyl-(hydroxymethyl)amino]phenyl]methyl]anilino]methanol?
The InChIKey is MPTCUIXGCDBTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O5/c1-2-28-13-11-23(16-25)21-7-3-19(4-8-21)15-20-5-9-22(10-6-20)24(17-26)12-14-29-18-27/h3-10,25-27H,2,11-18H2,1H3.
What are the key properties of [N-(2-ethoxyethyl)-4-[[4-[2-(hydroxymethoxy)ethyl-(hydroxymethyl)amino]phenyl]methyl]anilino]methanol?
[N-(2-ethoxyethyl)-4-[[4-[2-(hydroxymethoxy)ethyl-(hydroxymethyl)amino]phenyl]methyl]anilino]methanol has a molecular weight of 404.51 g/mol, XLogP of 1.79, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [N-(2-ethoxyethyl)-4-[[4-[2-(hydroxymethoxy)ethyl-(hydroxymethyl)amino]phenyl]methyl]anilino]methanol is sourced from PubChem (CID 122645262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).