3-[[2-[1-amino-2-(4-phenylmethoxyphenyl)ethyl]-3H-benzimidazol-5-yl]oxy]-N,N-diethylpropan-1-amine

C29H36N4O2 — CID 23546167

IUPAC3-[[2-[1-amino-2-(4-phenylmethoxyphenyl)ethyl]-3H-benzimidazol-5-yl]oxy]-N,N-diethylpropan-1-amine
SMILESCCN(CC)CCCOc1ccc2nc(C(N)Cc3ccc(OCc4ccccc4)cc3)[nH]c2c1
InChIInChI=1S/C29H36N4O2/c1-3-33(4-2)17-8-18-34-25-15-16-27-28(20-25)32-29(31-27)26(30)19-22-11-13-24(14-12-22)35-21-23-9-6-5-7-10-23/h5-7,9-16,20,26H,3-4,8,17-19,21,30H2,1-2H3,(H,31,32)
InChIKeyKDSCZJATQQTGNW-UHFFFAOYSA-N
MW472.63 g/mol
LogP5.50
Rot. Bonds13

About 3-[[2-[1-amino-2-(4-phenylmethoxyphenyl)ethyl]-3H-benzimidazol-5-yl]oxy]-N,N-diethylpropan-1-amine

3-[[2-[1-amino-2-(4-phenylmethoxyphenyl)ethyl]-3H-benzimidazol-5-yl]oxy]-N,N-diethylpropan-1-amine (PubChem CID 23546167) has the molecular formula C29H36N4O2 and a molecular weight of 472.63 g/mol. Its IUPAC name is 3-[[2-[1-amino-2-(4-phenylmethoxyphenyl)ethyl]-3H-benzimidazol-5-yl]oxy]-N,N-diethylpropan-1-amine.

Molecular Properties

Compound Name3-[[2-[1-amino-2-(4-phenylmethoxyphenyl)ethyl]-3H-benzimidazol-5-yl]oxy]-N,N-diethylpropan-1-amine
PubChem CID23546167
Molecular FormulaC29H36N4O2
Molecular Weight472.63 g/mol
Exact Mass472.28
IUPAC Name3-[[2-[1-amino-2-(4-phenylmethoxyphenyl)ethyl]-3H-benzimidazol-5-yl]oxy]-N,N-diethylpropan-1-amine
SMILESCCN(CC)CCCOc1ccc2nc(C(N)Cc3ccc(OCc4ccccc4)cc3)[nH]c2c1
InChIInChI=1S/C29H36N4O2/c1-3-33(4-2)17-8-18-34-25-15-16-27-28(20-25)32-29(31-27)26(30)19-22-11-13-24(14-12-22)35-21-23-9-6-5-7-10-23/h5-7,9-16,20,26H,3-4,8,17-19,21,30H2,1-2H3,(H,31,32)
InChIKeyKDSCZJATQQTGNW-UHFFFAOYSA-N
XLogP5.50
TPSA76.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.63
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-[(1R)-1-amino-2-(4-phenylmethoxyphenyl)ethyl]-3H-benzimidazol-5-yl]oxy]-N,N-diethylpropan-1-amine
CID 10140213
(1S)-1-(1H-benzimidazol-2-yl)-2-(4-phenylmethoxyphenyl)ethanamine;2,2,2-trifluoroacetic acid
CID 171925772
(1R)-1-(6-methoxy-1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethanamine
CID 121471175
1-(6-propoxy-1H-benzimidazol-2-yl)pentan-1-amine
CID 82331899
1-(6-propoxy-1H-benzimidazol-2-yl)propan-1-amine
CID 82331898
3-[3-butyl-2-(4-phenylmethoxyphenyl)benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine
CID 59699031
1-(6-ethoxy-1H-benzimidazol-2-yl)pentan-1-amine
CID 82331868
3-[(2-propan-2-yl-3H-benzimidazol-5-yl)oxy]propan-1-amine
CID 82496166
tert-butyl N-[(1R)-1-[6-[3-(diethylamino)propoxy]-1-[3-(diethylamino)propyl]benzimidazol-2-yl]-2-(4-phenylmethoxyphenyl)ethyl]carbamate
CID 10122707
3-[4-(1H-benzimidazol-2-yl)phenoxy]-N,N-diethylpropan-1-amine
CID 19938404
1-(5,6-dichloro-1H-benzimidazol-2-yl)-2-phenylethanamine
CID 82001742
6-ethoxy-2-[1-[4-[(4-fluorophenyl)methoxy]phenyl]ethyl]-1H-benzimidazole
CID 89433744

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[1-amino-2-(4-phenylmethoxyphenyl)ethyl]-3H-benzimidazol-5-yl]oxy]-N,N-diethylpropan-1-amine?
The IUPAC name of 3-[[2-[1-amino-2-(4-phenylmethoxyphenyl)ethyl]-3H-benzimidazol-5-yl]oxy]-N,N-diethylpropan-1-amine (CID 23546167) is 3-[[2-[1-amino-2-(4-phenylmethoxyphenyl)ethyl]-3H-benzimidazol-5-yl]oxy]-N,N-diethylpropan-1-amine.
What is the SMILES notation for 3-[[2-[1-amino-2-(4-phenylmethoxyphenyl)ethyl]-3H-benzimidazol-5-yl]oxy]-N,N-diethylpropan-1-amine?
The canonical SMILES for 3-[[2-[1-amino-2-(4-phenylmethoxyphenyl)ethyl]-3H-benzimidazol-5-yl]oxy]-N,N-diethylpropan-1-amine is CCN(CC)CCCOc1ccc2nc(C(N)Cc3ccc(OCc4ccccc4)cc3)[nH]c2c1.
What is the InChIKey of 3-[[2-[1-amino-2-(4-phenylmethoxyphenyl)ethyl]-3H-benzimidazol-5-yl]oxy]-N,N-diethylpropan-1-amine?
The InChIKey is KDSCZJATQQTGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O2/c1-3-33(4-2)17-8-18-34-25-15-16-27-28(20-25)32-29(31-27)26(30)19-22-11-13-24(14-12-22)35-21-23-9-6-5-7-10-23/h5-7,9-16,20,26H,3-4,8,17-19,21,30H2,1-2H3,(H,31,32).
What are the key properties of 3-[[2-[1-amino-2-(4-phenylmethoxyphenyl)ethyl]-3H-benzimidazol-5-yl]oxy]-N,N-diethylpropan-1-amine?
3-[[2-[1-amino-2-(4-phenylmethoxyphenyl)ethyl]-3H-benzimidazol-5-yl]oxy]-N,N-diethylpropan-1-amine has a molecular weight of 472.63 g/mol, XLogP of 5.50, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[1-amino-2-(4-phenylmethoxyphenyl)ethyl]-3H-benzimidazol-5-yl]oxy]-N,N-diethylpropan-1-amine is sourced from PubChem (CID 23546167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).