N-[2-[3-benzyl-2-(3,4,5-trimethoxyphenyl)benzimidazol-5-yl]oxyethyl]-N-propan-2-ylpropan-2-amine

C31H39N3O4 — CID 19354007

IUPACN-[2-[3-benzyl-2-(3,4,5-trimethoxyphenyl)benzimidazol-5-yl]oxyethyl]-N-propan-2-ylpropan-2-amine
SMILESCOc1cc(-c2nc3ccc(OCCN(C(C)C)C(C)C)cc3n2Cc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C31H39N3O4/c1-21(2)33(22(3)4)15-16-38-25-13-14-26-27(19-25)34(20-23-11-9-8-10-12-23)31(32-26)24-17-28(35-5)30(37-7)29(18-24)36-6/h8-14,17-19,21-22H,15-16,20H2,1-7H3
InChIKeyKHPKLTSORCPTLU-UHFFFAOYSA-N
MW517.67 g/mol
LogP6.28
Rot. Bonds12

About N-[2-[3-benzyl-2-(3,4,5-trimethoxyphenyl)benzimidazol-5-yl]oxyethyl]-N-propan-2-ylpropan-2-amine

N-[2-[3-benzyl-2-(3,4,5-trimethoxyphenyl)benzimidazol-5-yl]oxyethyl]-N-propan-2-ylpropan-2-amine (PubChem CID 19354007) has the molecular formula C31H39N3O4 and a molecular weight of 517.67 g/mol. Its IUPAC name is N-[2-[3-benzyl-2-(3,4,5-trimethoxyphenyl)benzimidazol-5-yl]oxyethyl]-N-propan-2-ylpropan-2-amine.

Molecular Properties

Compound NameN-[2-[3-benzyl-2-(3,4,5-trimethoxyphenyl)benzimidazol-5-yl]oxyethyl]-N-propan-2-ylpropan-2-amine
PubChem CID19354007
Molecular FormulaC31H39N3O4
Molecular Weight517.67 g/mol
Exact Mass517.29
IUPAC NameN-[2-[3-benzyl-2-(3,4,5-trimethoxyphenyl)benzimidazol-5-yl]oxyethyl]-N-propan-2-ylpropan-2-amine
SMILESCOc1cc(-c2nc3ccc(OCCN(C(C)C)C(C)C)cc3n2Cc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C31H39N3O4/c1-21(2)33(22(3)4)15-16-38-25-13-14-26-27(19-25)34(20-23-11-9-8-10-12-23)31(32-26)24-17-28(35-5)30(37-7)29(18-24)36-6/h8-14,17-19,21-22H,15-16,20H2,1-7H3
InChIKeyKHPKLTSORCPTLU-UHFFFAOYSA-N
XLogP6.28
TPSA57.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.67
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-benzyl-2-(3,4,5-trimethoxyphenyl)benzimidazol-5-yl]oxyethyl]-N-propan-2-ylpropan-2-amine?
The IUPAC name of N-[2-[3-benzyl-2-(3,4,5-trimethoxyphenyl)benzimidazol-5-yl]oxyethyl]-N-propan-2-ylpropan-2-amine (CID 19354007) is N-[2-[3-benzyl-2-(3,4,5-trimethoxyphenyl)benzimidazol-5-yl]oxyethyl]-N-propan-2-ylpropan-2-amine.
What is the SMILES notation for N-[2-[3-benzyl-2-(3,4,5-trimethoxyphenyl)benzimidazol-5-yl]oxyethyl]-N-propan-2-ylpropan-2-amine?
The canonical SMILES for N-[2-[3-benzyl-2-(3,4,5-trimethoxyphenyl)benzimidazol-5-yl]oxyethyl]-N-propan-2-ylpropan-2-amine is COc1cc(-c2nc3ccc(OCCN(C(C)C)C(C)C)cc3n2Cc2ccccc2)cc(OC)c1OC.
What is the InChIKey of N-[2-[3-benzyl-2-(3,4,5-trimethoxyphenyl)benzimidazol-5-yl]oxyethyl]-N-propan-2-ylpropan-2-amine?
The InChIKey is KHPKLTSORCPTLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O4/c1-21(2)33(22(3)4)15-16-38-25-13-14-26-27(19-25)34(20-23-11-9-8-10-12-23)31(32-26)24-17-28(35-5)30(37-7)29(18-24)36-6/h8-14,17-19,21-22H,15-16,20H2,1-7H3.
What are the key properties of N-[2-[3-benzyl-2-(3,4,5-trimethoxyphenyl)benzimidazol-5-yl]oxyethyl]-N-propan-2-ylpropan-2-amine?
N-[2-[3-benzyl-2-(3,4,5-trimethoxyphenyl)benzimidazol-5-yl]oxyethyl]-N-propan-2-ylpropan-2-amine has a molecular weight of 517.67 g/mol, XLogP of 6.28, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-benzyl-2-(3,4,5-trimethoxyphenyl)benzimidazol-5-yl]oxyethyl]-N-propan-2-ylpropan-2-amine is sourced from PubChem (CID 19354007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).