(1R)-N,N-bis(1,3-benzodioxol-5-ylmethyl)-1-(3-butyl-2,5-diphenylimidazol-4-yl)ethanamine

C37H37N3O4 — CID 58818079

IUPAC(1R)-N,N-bis(1,3-benzodioxol-5-ylmethyl)-1-(3-butyl-2,5-diphenylimidazol-4-yl)ethanamine
SMILESCCCCn1c(-c2ccccc2)nc(-c2ccccc2)c1[C@@H](C)N(Cc1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C37H37N3O4/c1-3-4-19-40-36(35(29-11-7-5-8-12-29)38-37(40)30-13-9-6-10-14-30)26(2)39(22-27-15-17-31-33(20-27)43-24-41-31)23-28-16-18-32-34(21-28)44-25-42-32/h5-18,20-21,26H,3-4,19,22-25H2,1-2H3/t26-/m1/s1
InChIKeyCJAQREINIOBJTC-AREMUKBSSA-N
MW587.72 g/mol
LogP8.24
Rot. Bonds11

About (1R)-N,N-bis(1,3-benzodioxol-5-ylmethyl)-1-(3-butyl-2,5-diphenylimidazol-4-yl)ethanamine

(1R)-N,N-bis(1,3-benzodioxol-5-ylmethyl)-1-(3-butyl-2,5-diphenylimidazol-4-yl)ethanamine (PubChem CID 58818079) has the molecular formula C37H37N3O4 and a molecular weight of 587.72 g/mol. Its IUPAC name is (1R)-N,N-bis(1,3-benzodioxol-5-ylmethyl)-1-(3-butyl-2,5-diphenylimidazol-4-yl)ethanamine.

Molecular Properties

Compound Name(1R)-N,N-bis(1,3-benzodioxol-5-ylmethyl)-1-(3-butyl-2,5-diphenylimidazol-4-yl)ethanamine
PubChem CID58818079
Molecular FormulaC37H37N3O4
Molecular Weight587.72 g/mol
Exact Mass587.28
IUPAC Name(1R)-N,N-bis(1,3-benzodioxol-5-ylmethyl)-1-(3-butyl-2,5-diphenylimidazol-4-yl)ethanamine
SMILESCCCCn1c(-c2ccccc2)nc(-c2ccccc2)c1[C@@H](C)N(Cc1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C37H37N3O4/c1-3-4-19-40-36(35(29-11-7-5-8-12-29)38-37(40)30-13-9-6-10-14-30)26(2)39(22-27-15-17-31-33(20-27)43-24-41-31)23-28-16-18-32-34(21-28)44-25-42-32/h5-18,20-21,26H,3-4,19,22-25H2,1-2H3/t26-/m1/s1
InChIKeyCJAQREINIOBJTC-AREMUKBSSA-N
XLogP8.24
TPSA57.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.72
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(1R)-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-butyl-2,5-diphenylimidazol-4-yl)-N-[[4-(fluoromethoxy)phenyl]methyl]ethanamine
CID 67209397
4-[[1,3-benzodioxol-5-ylmethyl-[(1S)-1-(3-butyl-2,5-diphenylimidazol-4-yl)pentyl]amino]methyl]-2,6-dimethylphenol
CID 58817955
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
1-(1,3-benzodioxol-5-yl)-N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]methanamine
CID 175520368
4-[[butyl-[(1R)-1-(3-butyl-2,5-diphenylimidazol-4-yl)ethyl]amino]methyl]benzoic acid
CID 18438072
N-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-1-[3-butyl-2-(4-fluorophenyl)imidazol-4-yl]ethanamine
CID 10163162
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-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-[(5-bromo-3-butyl-2-phenylimidazol-4-yl)methyl]methanamine
CID 18437480
4-[[[2-(1,3-benzodioxol-5-yl)-1-(3-butyl-2,5-diphenylimidazol-4-yl)ethyl]amino]methyl]benzenesulfonamide
CID 69326231
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

Frequently Asked Questions

What is the IUPAC name of (1R)-N,N-bis(1,3-benzodioxol-5-ylmethyl)-1-(3-butyl-2,5-diphenylimidazol-4-yl)ethanamine?
The IUPAC name of (1R)-N,N-bis(1,3-benzodioxol-5-ylmethyl)-1-(3-butyl-2,5-diphenylimidazol-4-yl)ethanamine (CID 58818079) is (1R)-N,N-bis(1,3-benzodioxol-5-ylmethyl)-1-(3-butyl-2,5-diphenylimidazol-4-yl)ethanamine.
What is the SMILES notation for (1R)-N,N-bis(1,3-benzodioxol-5-ylmethyl)-1-(3-butyl-2,5-diphenylimidazol-4-yl)ethanamine?
The canonical SMILES for (1R)-N,N-bis(1,3-benzodioxol-5-ylmethyl)-1-(3-butyl-2,5-diphenylimidazol-4-yl)ethanamine is CCCCn1c(-c2ccccc2)nc(-c2ccccc2)c1[C@@H](C)N(Cc1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2.
What is the InChIKey of (1R)-N,N-bis(1,3-benzodioxol-5-ylmethyl)-1-(3-butyl-2,5-diphenylimidazol-4-yl)ethanamine?
The InChIKey is CJAQREINIOBJTC-AREMUKBSSA-N. The full InChI is InChI=1S/C37H37N3O4/c1-3-4-19-40-36(35(29-11-7-5-8-12-29)38-37(40)30-13-9-6-10-14-30)26(2)39(22-27-15-17-31-33(20-27)43-24-41-31)23-28-16-18-32-34(21-28)44-25-42-32/h5-18,20-21,26H,3-4,19,22-25H2,1-2H3/t26-/m1/s1.
What are the key properties of (1R)-N,N-bis(1,3-benzodioxol-5-ylmethyl)-1-(3-butyl-2,5-diphenylimidazol-4-yl)ethanamine?
(1R)-N,N-bis(1,3-benzodioxol-5-ylmethyl)-1-(3-butyl-2,5-diphenylimidazol-4-yl)ethanamine has a molecular weight of 587.72 g/mol, XLogP of 8.24, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N,N-bis(1,3-benzodioxol-5-ylmethyl)-1-(3-butyl-2,5-diphenylimidazol-4-yl)ethanamine is sourced from PubChem (CID 58818079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).