4-[[1,3-benzodioxol-5-ylmethyl-[(1S)-1-(3-butyl-2,5-diphenylimidazol-4-yl)pentyl]amino]methyl]-2,6-dimethylphenol

C41H47N3O3 — CID 58817955

IUPAC4-[[1,3-benzodioxol-5-ylmethyl-[(1S)-1-(3-butyl-2,5-diphenylimidazol-4-yl)pentyl]amino]methyl]-2,6-dimethylphenol
SMILESCCCC[C@@H](c1c(-c2ccccc2)nc(-c2ccccc2)n1CCCC)N(Cc1cc(C)c(O)c(C)c1)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C41H47N3O3/c1-5-7-19-35(39-38(33-15-11-9-12-16-33)42-41(44(39)22-8-6-2)34-17-13-10-14-18-34)43(27-32-23-29(3)40(45)30(4)24-32)26-31-20-21-36-37(25-31)47-28-46-36/h9-18,20-21,23-25,35,45H,5-8,19,22,26-28H2,1-4H3/t35-/m0/s1
InChIKeyACGNHVQXCPHBBN-DHUJRADRSA-N
MW629.85 g/mol
LogP10.00
Rot. Bonds14

About 4-[[1,3-benzodioxol-5-ylmethyl-[(1S)-1-(3-butyl-2,5-diphenylimidazol-4-yl)pentyl]amino]methyl]-2,6-dimethylphenol

4-[[1,3-benzodioxol-5-ylmethyl-[(1S)-1-(3-butyl-2,5-diphenylimidazol-4-yl)pentyl]amino]methyl]-2,6-dimethylphenol (PubChem CID 58817955) has the molecular formula C41H47N3O3 and a molecular weight of 629.85 g/mol. Its IUPAC name is 4-[[1,3-benzodioxol-5-ylmethyl-[(1S)-1-(3-butyl-2,5-diphenylimidazol-4-yl)pentyl]amino]methyl]-2,6-dimethylphenol.

Molecular Properties

Compound Name4-[[1,3-benzodioxol-5-ylmethyl-[(1S)-1-(3-butyl-2,5-diphenylimidazol-4-yl)pentyl]amino]methyl]-2,6-dimethylphenol
PubChem CID58817955
Molecular FormulaC41H47N3O3
Molecular Weight629.85 g/mol
Exact Mass629.36
IUPAC Name4-[[1,3-benzodioxol-5-ylmethyl-[(1S)-1-(3-butyl-2,5-diphenylimidazol-4-yl)pentyl]amino]methyl]-2,6-dimethylphenol
SMILESCCCC[C@@H](c1c(-c2ccccc2)nc(-c2ccccc2)n1CCCC)N(Cc1cc(C)c(O)c(C)c1)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C41H47N3O3/c1-5-7-19-35(39-38(33-15-11-9-12-16-33)42-41(44(39)22-8-6-2)34-17-13-10-14-18-34)43(27-32-23-29(3)40(45)30(4)24-32)26-31-20-21-36-37(25-31)47-28-46-36/h9-18,20-21,23-25,35,45H,5-8,19,22,26-28H2,1-4H3/t35-/m0/s1
InChIKeyACGNHVQXCPHBBN-DHUJRADRSA-N
XLogP10.00
TPSA59.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.85
LogP ≤ 510.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(1R)-N,N-bis(1,3-benzodioxol-5-ylmethyl)-1-(3-butyl-2,5-diphenylimidazol-4-yl)ethanamine
CID 58818079
(1R)-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-butyl-2,5-diphenylimidazol-4-yl)-N-[[4-(fluoromethoxy)phenyl]methyl]ethanamine
CID 67209397
N-[[5-(2H-azirin-3-yl)-3-butyl-2-phenylimidazol-4-yl]methyl]-1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)methanamine
CID 142815173
1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(4-fluorophenyl)-5-phenylimidazol-4-yl]methyl]methanamine
CID 18437420
4-[5-[[bis(1,3-benzodioxol-5-ylmethyl)amino]methyl]-1-butyl-2-phenylimidazol-4-yl]benzonitrile
CID 18438010
1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-ethyl-2,5-diphenylimidazol-4-yl)methyl]methanamine
CID 18437477
1-(1,3-benzodioxol-5-yl)-N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]methanamine
CID 175520368
1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-(4-ethylsulfanylphenyl)-2-phenylimidazol-4-yl]methyl]methanamine
CID 18437456
1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(2-fluorophenyl)-5-phenylimidazol-4-yl]methyl]methanamine
CID 18437411
2-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(4-nitrosophenyl)-5-phenylimidazol-4-yl]methyl]ethanamine
CID 142815237
1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-bromo-3-butyl-2-phenylimidazol-4-yl)methyl]methanamine
CID 18437480
1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(cyclohexen-1-yl)-5-phenylimidazol-4-yl]methyl]methanamine
CID 58786341

Frequently Asked Questions

What is the IUPAC name of 4-[[1,3-benzodioxol-5-ylmethyl-[(1S)-1-(3-butyl-2,5-diphenylimidazol-4-yl)pentyl]amino]methyl]-2,6-dimethylphenol?
The IUPAC name of 4-[[1,3-benzodioxol-5-ylmethyl-[(1S)-1-(3-butyl-2,5-diphenylimidazol-4-yl)pentyl]amino]methyl]-2,6-dimethylphenol (CID 58817955) is 4-[[1,3-benzodioxol-5-ylmethyl-[(1S)-1-(3-butyl-2,5-diphenylimidazol-4-yl)pentyl]amino]methyl]-2,6-dimethylphenol.
What is the SMILES notation for 4-[[1,3-benzodioxol-5-ylmethyl-[(1S)-1-(3-butyl-2,5-diphenylimidazol-4-yl)pentyl]amino]methyl]-2,6-dimethylphenol?
The canonical SMILES for 4-[[1,3-benzodioxol-5-ylmethyl-[(1S)-1-(3-butyl-2,5-diphenylimidazol-4-yl)pentyl]amino]methyl]-2,6-dimethylphenol is CCCC[C@@H](c1c(-c2ccccc2)nc(-c2ccccc2)n1CCCC)N(Cc1cc(C)c(O)c(C)c1)Cc1ccc2c(c1)OCO2.
What is the InChIKey of 4-[[1,3-benzodioxol-5-ylmethyl-[(1S)-1-(3-butyl-2,5-diphenylimidazol-4-yl)pentyl]amino]methyl]-2,6-dimethylphenol?
The InChIKey is ACGNHVQXCPHBBN-DHUJRADRSA-N. The full InChI is InChI=1S/C41H47N3O3/c1-5-7-19-35(39-38(33-15-11-9-12-16-33)42-41(44(39)22-8-6-2)34-17-13-10-14-18-34)43(27-32-23-29(3)40(45)30(4)24-32)26-31-20-21-36-37(25-31)47-28-46-36/h9-18,20-21,23-25,35,45H,5-8,19,22,26-28H2,1-4H3/t35-/m0/s1.
What are the key properties of 4-[[1,3-benzodioxol-5-ylmethyl-[(1S)-1-(3-butyl-2,5-diphenylimidazol-4-yl)pentyl]amino]methyl]-2,6-dimethylphenol?
4-[[1,3-benzodioxol-5-ylmethyl-[(1S)-1-(3-butyl-2,5-diphenylimidazol-4-yl)pentyl]amino]methyl]-2,6-dimethylphenol has a molecular weight of 629.85 g/mol, XLogP of 10.00, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1,3-benzodioxol-5-ylmethyl-[(1S)-1-(3-butyl-2,5-diphenylimidazol-4-yl)pentyl]amino]methyl]-2,6-dimethylphenol is sourced from PubChem (CID 58817955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).