N,N-dimethyl-3-[[5-(9-phenylmethoxypyrido[1,2-a]benzimidazol-2-yl)-2-pyridinyl]oxy]propan-1-amine

C28H28N4O2 — CID 142413732

IUPACN,N-dimethyl-3-[[5-(9-phenylmethoxypyrido[1,2-a]benzimidazol-2-yl)-2-pyridinyl]oxy]propan-1-amine
SMILESCN(C)CCCOc1ccc(-c2ccc3nc4cccc(OCc5ccccc5)c4n3c2)cn1
InChIInChI=1S/C28H28N4O2/c1-31(2)16-7-17-33-27-15-13-22(18-29-27)23-12-14-26-30-24-10-6-11-25(28(24)32(26)19-23)34-20-21-8-4-3-5-9-21/h3-6,8-15,18-19H,7,16-17,20H2,1-2H3
InChIKeyWVKCLAZRFRYJRQ-UHFFFAOYSA-N
MW452.56 g/mol
LogP5.46
Rot. Bonds9

About N,N-dimethyl-3-[[5-(9-phenylmethoxypyrido[1,2-a]benzimidazol-2-yl)-2-pyridinyl]oxy]propan-1-amine

N,N-dimethyl-3-[[5-(9-phenylmethoxypyrido[1,2-a]benzimidazol-2-yl)-2-pyridinyl]oxy]propan-1-amine (PubChem CID 142413732) has the molecular formula C28H28N4O2 and a molecular weight of 452.56 g/mol. Its IUPAC name is N,N-dimethyl-3-[[5-(9-phenylmethoxypyrido[1,2-a]benzimidazol-2-yl)-2-pyridinyl]oxy]propan-1-amine.

Molecular Properties

Compound NameN,N-dimethyl-3-[[5-(9-phenylmethoxypyrido[1,2-a]benzimidazol-2-yl)-2-pyridinyl]oxy]propan-1-amine
PubChem CID142413732
Molecular FormulaC28H28N4O2
Molecular Weight452.56 g/mol
Exact Mass452.22
IUPAC NameN,N-dimethyl-3-[[5-(9-phenylmethoxypyrido[1,2-a]benzimidazol-2-yl)-2-pyridinyl]oxy]propan-1-amine
SMILESCN(C)CCCOc1ccc(-c2ccc3nc4cccc(OCc5ccccc5)c4n3c2)cn1
InChIInChI=1S/C28H28N4O2/c1-31(2)16-7-17-33-27-15-13-22(18-29-27)23-12-14-26-30-24-10-6-11-25(28(24)32(26)19-23)34-20-21-8-4-3-5-9-21/h3-6,8-15,18-19H,7,16-17,20H2,1-2H3
InChIKeyWVKCLAZRFRYJRQ-UHFFFAOYSA-N
XLogP5.46
TPSA51.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.56
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[[5-(9-phenylmethoxypyrido[1,2-a]benzimidazol-2-yl)-2-pyridinyl]oxy]propan-1-amine?
The IUPAC name of N,N-dimethyl-3-[[5-(9-phenylmethoxypyrido[1,2-a]benzimidazol-2-yl)-2-pyridinyl]oxy]propan-1-amine (CID 142413732) is N,N-dimethyl-3-[[5-(9-phenylmethoxypyrido[1,2-a]benzimidazol-2-yl)-2-pyridinyl]oxy]propan-1-amine.
What is the SMILES notation for N,N-dimethyl-3-[[5-(9-phenylmethoxypyrido[1,2-a]benzimidazol-2-yl)-2-pyridinyl]oxy]propan-1-amine?
The canonical SMILES for N,N-dimethyl-3-[[5-(9-phenylmethoxypyrido[1,2-a]benzimidazol-2-yl)-2-pyridinyl]oxy]propan-1-amine is CN(C)CCCOc1ccc(-c2ccc3nc4cccc(OCc5ccccc5)c4n3c2)cn1.
What is the InChIKey of N,N-dimethyl-3-[[5-(9-phenylmethoxypyrido[1,2-a]benzimidazol-2-yl)-2-pyridinyl]oxy]propan-1-amine?
The InChIKey is WVKCLAZRFRYJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O2/c1-31(2)16-7-17-33-27-15-13-22(18-29-27)23-12-14-26-30-24-10-6-11-25(28(24)32(26)19-23)34-20-21-8-4-3-5-9-21/h3-6,8-15,18-19H,7,16-17,20H2,1-2H3.
What are the key properties of N,N-dimethyl-3-[[5-(9-phenylmethoxypyrido[1,2-a]benzimidazol-2-yl)-2-pyridinyl]oxy]propan-1-amine?
N,N-dimethyl-3-[[5-(9-phenylmethoxypyrido[1,2-a]benzimidazol-2-yl)-2-pyridinyl]oxy]propan-1-amine has a molecular weight of 452.56 g/mol, XLogP of 5.46, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[[5-(9-phenylmethoxypyrido[1,2-a]benzimidazol-2-yl)-2-pyridinyl]oxy]propan-1-amine is sourced from PubChem (CID 142413732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).