3-[5-chloro-2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N,N-diethylpropan-1-amine

C23H30ClN3O2 — CID 46308855

IUPAC3-[5-chloro-2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N,N-diethylpropan-1-amine
SMILESCCN(CC)CCCn1c(Cc2ccc(OC)c(OC)c2)nc2cc(Cl)ccc21
InChIInChI=1S/C23H30ClN3O2/c1-5-26(6-2)12-7-13-27-20-10-9-18(24)16-19(20)25-23(27)15-17-8-11-21(28-3)22(14-17)29-4/h8-11,14,16H,5-7,12-13,15H2,1-4H3
InChIKeyNQDNSDKJAZNMMO-UHFFFAOYSA-N
MW415.97 g/mol
LogP5.03
Rot. Bonds10

About 3-[5-chloro-2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N,N-diethylpropan-1-amine

3-[5-chloro-2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N,N-diethylpropan-1-amine (PubChem CID 46308855) has the molecular formula C23H30ClN3O2 and a molecular weight of 415.97 g/mol. Its IUPAC name is 3-[5-chloro-2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N,N-diethylpropan-1-amine.

Molecular Properties

Compound Name3-[5-chloro-2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N,N-diethylpropan-1-amine
PubChem CID46308855
Molecular FormulaC23H30ClN3O2
Molecular Weight415.97 g/mol
Exact Mass415.20
IUPAC Name3-[5-chloro-2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N,N-diethylpropan-1-amine
SMILESCCN(CC)CCCn1c(Cc2ccc(OC)c(OC)c2)nc2cc(Cl)ccc21
InChIInChI=1S/C23H30ClN3O2/c1-5-26(6-2)12-7-13-27-20-10-9-18(24)16-19(20)25-23(27)15-17-8-11-21(28-3)22(14-17)29-4/h8-11,14,16H,5-7,12-13,15H2,1-4H3
InChIKeyNQDNSDKJAZNMMO-UHFFFAOYSA-N
XLogP5.03
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.97
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N,N-diethylpropan-1-amine?
The IUPAC name of 3-[5-chloro-2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N,N-diethylpropan-1-amine (CID 46308855) is 3-[5-chloro-2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N,N-diethylpropan-1-amine.
What is the SMILES notation for 3-[5-chloro-2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N,N-diethylpropan-1-amine?
The canonical SMILES for 3-[5-chloro-2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N,N-diethylpropan-1-amine is CCN(CC)CCCn1c(Cc2ccc(OC)c(OC)c2)nc2cc(Cl)ccc21.
What is the InChIKey of 3-[5-chloro-2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N,N-diethylpropan-1-amine?
The InChIKey is NQDNSDKJAZNMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN3O2/c1-5-26(6-2)12-7-13-27-20-10-9-18(24)16-19(20)25-23(27)15-17-8-11-21(28-3)22(14-17)29-4/h8-11,14,16H,5-7,12-13,15H2,1-4H3.
What are the key properties of 3-[5-chloro-2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N,N-diethylpropan-1-amine?
3-[5-chloro-2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N,N-diethylpropan-1-amine has a molecular weight of 415.97 g/mol, XLogP of 5.03, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N,N-diethylpropan-1-amine is sourced from PubChem (CID 46308855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).