4-(2-amino-1-methylbenzimidazol-4-yl)oxy-2-[[[(S)-hydroxy(phenyl)methyl]amino]methyl]benzaldehyde

C23H22N4O3 — CID 143381939

IUPAC4-(2-amino-1-methylbenzimidazol-4-yl)oxy-2-[[[(S)-hydroxy(phenyl)methyl]amino]methyl]benzaldehyde
SMILESCn1c(N)nc2c(Oc3ccc(C=O)c(CN[C@@H](O)c4ccccc4)c3)cccc21
InChIInChI=1S/C23H22N4O3/c1-27-19-8-5-9-20(21(19)26-23(27)24)30-18-11-10-16(14-28)17(12-18)13-25-22(29)15-6-3-2-4-7-15/h2-12,14,22,25,29H,13H2,1H3,(H2,24,26)/t22-/m0/s1
InChIKeyFGRRFDUYLDTIQT-QFIPXVFZSA-N
MW402.45 g/mol
LogP3.54
Rot. Bonds7

About 4-(2-amino-1-methylbenzimidazol-4-yl)oxy-2-[[[(S)-hydroxy(phenyl)methyl]amino]methyl]benzaldehyde

4-(2-amino-1-methylbenzimidazol-4-yl)oxy-2-[[[(S)-hydroxy(phenyl)methyl]amino]methyl]benzaldehyde (PubChem CID 143381939) has the molecular formula C23H22N4O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is 4-(2-amino-1-methylbenzimidazol-4-yl)oxy-2-[[[(S)-hydroxy(phenyl)methyl]amino]methyl]benzaldehyde.

Molecular Properties

Compound Name4-(2-amino-1-methylbenzimidazol-4-yl)oxy-2-[[[(S)-hydroxy(phenyl)methyl]amino]methyl]benzaldehyde
PubChem CID143381939
Molecular FormulaC23H22N4O3
Molecular Weight402.45 g/mol
Exact Mass402.17
IUPAC Name4-(2-amino-1-methylbenzimidazol-4-yl)oxy-2-[[[(S)-hydroxy(phenyl)methyl]amino]methyl]benzaldehyde
SMILESCn1c(N)nc2c(Oc3ccc(C=O)c(CN[C@@H](O)c4ccccc4)c3)cccc21
InChIInChI=1S/C23H22N4O3/c1-27-19-8-5-9-20(21(19)26-23(27)24)30-18-11-10-16(14-28)17(12-18)13-25-22(29)15-6-3-2-4-7-15/h2-12,14,22,25,29H,13H2,1H3,(H2,24,26)/t22-/m0/s1
InChIKeyFGRRFDUYLDTIQT-QFIPXVFZSA-N
XLogP3.54
TPSA102.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-1-methylbenzimidazol-4-yl)oxy-2-[[[(S)-hydroxy(phenyl)methyl]amino]methyl]benzaldehyde?
The IUPAC name of 4-(2-amino-1-methylbenzimidazol-4-yl)oxy-2-[[[(S)-hydroxy(phenyl)methyl]amino]methyl]benzaldehyde (CID 143381939) is 4-(2-amino-1-methylbenzimidazol-4-yl)oxy-2-[[[(S)-hydroxy(phenyl)methyl]amino]methyl]benzaldehyde.
What is the SMILES notation for 4-(2-amino-1-methylbenzimidazol-4-yl)oxy-2-[[[(S)-hydroxy(phenyl)methyl]amino]methyl]benzaldehyde?
The canonical SMILES for 4-(2-amino-1-methylbenzimidazol-4-yl)oxy-2-[[[(S)-hydroxy(phenyl)methyl]amino]methyl]benzaldehyde is Cn1c(N)nc2c(Oc3ccc(C=O)c(CN[C@@H](O)c4ccccc4)c3)cccc21.
What is the InChIKey of 4-(2-amino-1-methylbenzimidazol-4-yl)oxy-2-[[[(S)-hydroxy(phenyl)methyl]amino]methyl]benzaldehyde?
The InChIKey is FGRRFDUYLDTIQT-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H22N4O3/c1-27-19-8-5-9-20(21(19)26-23(27)24)30-18-11-10-16(14-28)17(12-18)13-25-22(29)15-6-3-2-4-7-15/h2-12,14,22,25,29H,13H2,1H3,(H2,24,26)/t22-/m0/s1.
What are the key properties of 4-(2-amino-1-methylbenzimidazol-4-yl)oxy-2-[[[(S)-hydroxy(phenyl)methyl]amino]methyl]benzaldehyde?
4-(2-amino-1-methylbenzimidazol-4-yl)oxy-2-[[[(S)-hydroxy(phenyl)methyl]amino]methyl]benzaldehyde has a molecular weight of 402.45 g/mol, XLogP of 3.54, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-1-methylbenzimidazol-4-yl)oxy-2-[[[(S)-hydroxy(phenyl)methyl]amino]methyl]benzaldehyde is sourced from PubChem (CID 143381939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).