(1R)-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-butyl-2,5-diphenylimidazol-4-yl)-N-[[4-(fluoromethoxy)phenyl]methyl]ethanamine

C37H38FN3O3 — CID 67209397

IUPAC(1R)-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-butyl-2,5-diphenylimidazol-4-yl)-N-[[4-(fluoromethoxy)phenyl]methyl]ethanamine
SMILESCCCCn1c(-c2ccccc2)nc(-c2ccccc2)c1[C@@H](C)N(Cc1ccc(OCF)cc1)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C37H38FN3O3/c1-3-4-21-41-36(35(30-11-7-5-8-12-30)39-37(41)31-13-9-6-10-14-31)27(2)40(23-28-15-18-32(19-16-28)42-25-38)24-29-17-20-33-34(22-29)44-26-43-33/h5-20,22,27H,3-4,21,23-26H2,1-2H3/t27-/m1/s1
InChIKeyYDGZTYGQFWPBRT-HHHXNRCGSA-N
MW591.73 g/mol
LogP8.82
Rot. Bonds13

About (1R)-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-butyl-2,5-diphenylimidazol-4-yl)-N-[[4-(fluoromethoxy)phenyl]methyl]ethanamine

(1R)-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-butyl-2,5-diphenylimidazol-4-yl)-N-[[4-(fluoromethoxy)phenyl]methyl]ethanamine (PubChem CID 67209397) has the molecular formula C37H38FN3O3 and a molecular weight of 591.73 g/mol. Its IUPAC name is (1R)-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-butyl-2,5-diphenylimidazol-4-yl)-N-[[4-(fluoromethoxy)phenyl]methyl]ethanamine.

Molecular Properties

Compound Name(1R)-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-butyl-2,5-diphenylimidazol-4-yl)-N-[[4-(fluoromethoxy)phenyl]methyl]ethanamine
PubChem CID67209397
Molecular FormulaC37H38FN3O3
Molecular Weight591.73 g/mol
Exact Mass591.29
IUPAC Name(1R)-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-butyl-2,5-diphenylimidazol-4-yl)-N-[[4-(fluoromethoxy)phenyl]methyl]ethanamine
SMILESCCCCn1c(-c2ccccc2)nc(-c2ccccc2)c1[C@@H](C)N(Cc1ccc(OCF)cc1)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C37H38FN3O3/c1-3-4-21-41-36(35(30-11-7-5-8-12-30)39-37(41)31-13-9-6-10-14-31)27(2)40(23-28-15-18-32(19-16-28)42-25-38)24-29-17-20-33-34(22-29)44-26-43-33/h5-20,22,27H,3-4,21,23-26H2,1-2H3/t27-/m1/s1
InChIKeyYDGZTYGQFWPBRT-HHHXNRCGSA-N
XLogP8.82
TPSA48.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.73
LogP ≤ 58.82
H-Bond Donors ≤ 50
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
4-[[1,3-benzodioxol-5-ylmethyl-[(1S)-1-(3-butyl-2,5-diphenylimidazol-4-yl)pentyl]amino]methyl]-2,6-dimethylphenol
CID 58817955
N-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-1-[3-butyl-2-(4-fluorophenyl)imidazol-4-yl]ethanamine
CID 10163162
N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-(4-fluorophenyl)-2-phenylimidazol-4-yl]methyl]-1-[4-(difluoromethoxy)phenyl]methanamine
CID 18437564
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
N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-(3-ethoxyphenyl)-2-phenylimidazol-4-yl]methyl]-1-[4-(difluoromethoxy)phenyl]methanamine
CID 18437556
4-[[butyl-[(1R)-1-(3-butyl-2,5-diphenylimidazol-4-yl)ethyl]amino]methyl]benzoic acid
CID 18438072
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
N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-(4-methylphenyl)-2-phenylimidazol-4-yl]methyl]-1-(3-ethoxyphenyl)methanamine
CID 10175277
1-(1,3-benzodioxol-5-yl)-N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]methanamine
CID 175520368
4-[5-[[bis(1,3-benzodioxol-5-ylmethyl)amino]methyl]-1-butyl-2-phenylimidazol-4-yl]benzonitrile
CID 18438010
N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(3-methoxyphenyl)-5-phenylimidazol-4-yl]methyl]butan-1-amine
CID 69326652

Frequently Asked Questions

What is the IUPAC name of (1R)-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-butyl-2,5-diphenylimidazol-4-yl)-N-[[4-(fluoromethoxy)phenyl]methyl]ethanamine?
The IUPAC name of (1R)-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-butyl-2,5-diphenylimidazol-4-yl)-N-[[4-(fluoromethoxy)phenyl]methyl]ethanamine (CID 67209397) is (1R)-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-butyl-2,5-diphenylimidazol-4-yl)-N-[[4-(fluoromethoxy)phenyl]methyl]ethanamine.
What is the SMILES notation for (1R)-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-butyl-2,5-diphenylimidazol-4-yl)-N-[[4-(fluoromethoxy)phenyl]methyl]ethanamine?
The canonical SMILES for (1R)-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-butyl-2,5-diphenylimidazol-4-yl)-N-[[4-(fluoromethoxy)phenyl]methyl]ethanamine is CCCCn1c(-c2ccccc2)nc(-c2ccccc2)c1[C@@H](C)N(Cc1ccc(OCF)cc1)Cc1ccc2c(c1)OCO2.
What is the InChIKey of (1R)-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-butyl-2,5-diphenylimidazol-4-yl)-N-[[4-(fluoromethoxy)phenyl]methyl]ethanamine?
The InChIKey is YDGZTYGQFWPBRT-HHHXNRCGSA-N. The full InChI is InChI=1S/C37H38FN3O3/c1-3-4-21-41-36(35(30-11-7-5-8-12-30)39-37(41)31-13-9-6-10-14-31)27(2)40(23-28-15-18-32(19-16-28)42-25-38)24-29-17-20-33-34(22-29)44-26-43-33/h5-20,22,27H,3-4,21,23-26H2,1-2H3/t27-/m1/s1.
What are the key properties of (1R)-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-butyl-2,5-diphenylimidazol-4-yl)-N-[[4-(fluoromethoxy)phenyl]methyl]ethanamine?
(1R)-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-butyl-2,5-diphenylimidazol-4-yl)-N-[[4-(fluoromethoxy)phenyl]methyl]ethanamine has a molecular weight of 591.73 g/mol, XLogP of 8.82, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-butyl-2,5-diphenylimidazol-4-yl)-N-[[4-(fluoromethoxy)phenyl]methyl]ethanamine is sourced from PubChem (CID 67209397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).