2-[benzyl(ethyl)amino]-1-(4-imidazol-1-ylphenyl)ethanol;phosphoric acid

C20H26N3O5P — CID 14555662

IUPAC2-[benzyl(ethyl)amino]-1-(4-imidazol-1-ylphenyl)ethanol;phosphoric acid
SMILESCCN(Cc1ccccc1)CC(O)c1ccc(-n2ccnc2)cc1.O=P(O)(O)O
InChIInChI=1S/C20H23N3O.H3O4P/c1-2-22(14-17-6-4-3-5-7-17)15-20(24)18-8-10-19(11-9-18)23-13-12-21-16-23;1-5(2,3)4/h3-13,16,20,24H,2,14-15H2,1H3;(H3,1,2,3,4)
InChIKeyIHDGGNMQPYPXES-UHFFFAOYSA-N
MW419.42 g/mol
LogP2.50
Rot. Bonds7

About 2-[benzyl(ethyl)amino]-1-(4-imidazol-1-ylphenyl)ethanol;phosphoric acid

2-[benzyl(ethyl)amino]-1-(4-imidazol-1-ylphenyl)ethanol;phosphoric acid (PubChem CID 14555662) has the molecular formula C20H26N3O5P and a molecular weight of 419.42 g/mol. Its IUPAC name is 2-[benzyl(ethyl)amino]-1-(4-imidazol-1-ylphenyl)ethanol;phosphoric acid.

Molecular Properties

Compound Name2-[benzyl(ethyl)amino]-1-(4-imidazol-1-ylphenyl)ethanol;phosphoric acid
PubChem CID14555662
Molecular FormulaC20H26N3O5P
Molecular Weight419.42 g/mol
Exact Mass419.16
IUPAC Name2-[benzyl(ethyl)amino]-1-(4-imidazol-1-ylphenyl)ethanol;phosphoric acid
SMILESCCN(Cc1ccccc1)CC(O)c1ccc(-n2ccnc2)cc1.O=P(O)(O)O
InChIInChI=1S/C20H23N3O.H3O4P/c1-2-22(14-17-6-4-3-5-7-17)15-20(24)18-8-10-19(11-9-18)23-13-12-21-16-23;1-5(2,3)4/h3-13,16,20,24H,2,14-15H2,1H3;(H3,1,2,3,4)
InChIKeyIHDGGNMQPYPXES-UHFFFAOYSA-N
XLogP2.50
TPSA119.05 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.42
LogP ≤ 52.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-[benzyl(ethyl)amino]-1-pyridin-4-ylethanol
CID 112501695
1-benzyl-3-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-1-methylurea
CID 51928394
1-[benzyl-[2-(4-imidazol-1-ylphenoxy)ethyl]amino]-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol
CID 54563507
1-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-3-[(1R)-1-phenylethyl]urea
CID 36870824
N-(2-hydroxy-3-phenylpropyl)-4-imidazol-1-ylbenzamide
CID 111102738
(2S)-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-2-phenylbutanamide
CID 35061240
2-(4-imidazol-1-ylphenyl)propan-1-ol
CID 117290878
1-[4-[1,2,2-tris(4-imidazol-1-ylphenyl)ethyl]phenyl]imidazole
CID 162718283
1-[(4-imidazol-1-ylphenyl)methylamino]-3-phenylpropan-2-ol
CID 111104787
(2S)-2-amino-2-(4-imidazol-1-ylphenyl)acetic acid
CID 66512415
1-[4-[imidazol-1-yl(phenyl)methyl]phenyl]imidazole
CID 14594096
methyl 2-hydroxy-2-(4-imidazol-1-ylphenyl)acetate
CID 117335977

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(ethyl)amino]-1-(4-imidazol-1-ylphenyl)ethanol;phosphoric acid?
The IUPAC name of 2-[benzyl(ethyl)amino]-1-(4-imidazol-1-ylphenyl)ethanol;phosphoric acid (CID 14555662) is 2-[benzyl(ethyl)amino]-1-(4-imidazol-1-ylphenyl)ethanol;phosphoric acid.
What is the SMILES notation for 2-[benzyl(ethyl)amino]-1-(4-imidazol-1-ylphenyl)ethanol;phosphoric acid?
The canonical SMILES for 2-[benzyl(ethyl)amino]-1-(4-imidazol-1-ylphenyl)ethanol;phosphoric acid is CCN(Cc1ccccc1)CC(O)c1ccc(-n2ccnc2)cc1.O=P(O)(O)O.
What is the InChIKey of 2-[benzyl(ethyl)amino]-1-(4-imidazol-1-ylphenyl)ethanol;phosphoric acid?
The InChIKey is IHDGGNMQPYPXES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O.H3O4P/c1-2-22(14-17-6-4-3-5-7-17)15-20(24)18-8-10-19(11-9-18)23-13-12-21-16-23;1-5(2,3)4/h3-13,16,20,24H,2,14-15H2,1H3;(H3,1,2,3,4).
What are the key properties of 2-[benzyl(ethyl)amino]-1-(4-imidazol-1-ylphenyl)ethanol;phosphoric acid?
2-[benzyl(ethyl)amino]-1-(4-imidazol-1-ylphenyl)ethanol;phosphoric acid has a molecular weight of 419.42 g/mol, XLogP of 2.50, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(ethyl)amino]-1-(4-imidazol-1-ylphenyl)ethanol;phosphoric acid is sourced from PubChem (CID 14555662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).