N-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-1-(3-butyl-2-phenylimidazol-4-yl)ethanamine;1-(3-butyl-2-phenylimidazol-4-yl)ethanol

C45H53N5O3 — CID 160555406

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-1-(3-butyl-2-phenylimidazol-4-yl)ethanamine;1-(3-butyl-2-phenylimidazol-4-yl)ethanol
SMILESCCCCn1c(C(C)N(Cc2ccccc2)Cc2ccc3c(c2)OCO3)cnc1-c1ccccc1.CCCCn1c(C(C)O)cnc1-c1ccccc1
InChIInChI=1S/C30H33N3O2.C15H20N2O/c1-3-4-17-33-27(19-31-30(33)26-13-9-6-10-14-26)23(2)32(20-24-11-7-5-8-12-24)21-25-15-16-28-29(18-25)35-22-34-28;1-3-4-10-17-14(12(2)18)11-16-15(17)13-8-6-5-7-9-13/h5-16,18-19,23H,3-4,17,20-22H2,1-2H3;5-9,11-12,18H,3-4,10H2,1-2H3
InChIKeyQYPQVFSINXGEGF-UHFFFAOYSA-N
MW711.95 g/mol
LogP10.25
Rot. Bonds15

About N-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-1-(3-butyl-2-phenylimidazol-4-yl)ethanamine;1-(3-butyl-2-phenylimidazol-4-yl)ethanol

N-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-1-(3-butyl-2-phenylimidazol-4-yl)ethanamine;1-(3-butyl-2-phenylimidazol-4-yl)ethanol (PubChem CID 160555406) has the molecular formula C45H53N5O3 and a molecular weight of 711.95 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-1-(3-butyl-2-phenylimidazol-4-yl)ethanamine;1-(3-butyl-2-phenylimidazol-4-yl)ethanol.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-1-(3-butyl-2-phenylimidazol-4-yl)ethanamine;1-(3-butyl-2-phenylimidazol-4-yl)ethanol
PubChem CID160555406
Molecular FormulaC45H53N5O3
Molecular Weight711.95 g/mol
Exact Mass711.41
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-1-(3-butyl-2-phenylimidazol-4-yl)ethanamine;1-(3-butyl-2-phenylimidazol-4-yl)ethanol
SMILESCCCCn1c(C(C)N(Cc2ccccc2)Cc2ccc3c(c2)OCO3)cnc1-c1ccccc1.CCCCn1c(C(C)O)cnc1-c1ccccc1
InChIInChI=1S/C30H33N3O2.C15H20N2O/c1-3-4-17-33-27(19-31-30(33)26-13-9-6-10-14-26)23(2)32(20-24-11-7-5-8-12-24)21-25-15-16-28-29(18-25)35-22-34-28;1-3-4-10-17-14(12(2)18)11-16-15(17)13-8-6-5-7-9-13/h5-16,18-19,23H,3-4,17,20-22H2,1-2H3;5-9,11-12,18H,3-4,10H2,1-2H3
InChIKeyQYPQVFSINXGEGF-UHFFFAOYSA-N
XLogP10.25
TPSA77.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.95
LogP ≤ 510.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-1-(3-butyl-2-phenylimidazol-4-yl)ethanamine;1-(3-butyl-2-phenylimidazol-4-yl)ethanol with MolForge

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Launch Full Analysis

Related Compounds

Ndt-9513727
CID 10210160
N,N-bis(1,3-benzodioxol-5-ylmethyl)-3-butyl-2,5-diphenylimidazol-4-amine
CID 24970311
[4-(4-Benzo[1,3]dioxol-5-yl-5-pyridin-2-yl-1H-imidazol-2-yl)-phenyl]-methanol
CID 9951300
3-(benzo[d][1,3]dioxol-5-yl)-2-(pyridin-2-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole
CID 10946675
2-(2-(2-(1H-imidazol-1-yl)-6-methylpyrimidin-4-yl)pyrrolidin-1-yl)-N-(benzo[d][1,3]dioxol-5-ylmethyl)-N-methylethanamine
CID 11539024
4-{3-[(Benzo[1,3]dioxol-5-ylmethyl)-amino]-imidazo[1,2-a]pyridin-2-yl}-phenol
CID 650218
1,3-benzodioxol-5-yl(1-methyl-1H-benzimidazol-2-yl)methanol
CID 2859403
4-[3-(1,3-Benzodioxol-5-ylmethylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenol
CID 3205771
4-[3-(1,3-Benzodioxol-5-ylmethylamino)-7-methyl-2-imidazo[1,2-a]pyridinyl]phenol
CID 3205780
[(2R)-1-[6-(1,3-benzodioxol-5-ylmethylamino)-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol
CID 10597689
N-{[3-(1,3-benzodioxol-5-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}-N-methyl-2-(2-methyl-1H-imidazol-1-yl)ethanamine
CID 16187327
1,3-Benzodioxol-5-yl(1-ethyl-1H-benzimidazol-2-yl)methanol
CID 626557

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-1-(3-butyl-2-phenylimidazol-4-yl)ethanamine;1-(3-butyl-2-phenylimidazol-4-yl)ethanol?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-1-(3-butyl-2-phenylimidazol-4-yl)ethanamine;1-(3-butyl-2-phenylimidazol-4-yl)ethanol (CID 160555406) is N-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-1-(3-butyl-2-phenylimidazol-4-yl)ethanamine;1-(3-butyl-2-phenylimidazol-4-yl)ethanol.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-1-(3-butyl-2-phenylimidazol-4-yl)ethanamine;1-(3-butyl-2-phenylimidazol-4-yl)ethanol?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-1-(3-butyl-2-phenylimidazol-4-yl)ethanamine;1-(3-butyl-2-phenylimidazol-4-yl)ethanol is CCCCn1c(C(C)N(Cc2ccccc2)Cc2ccc3c(c2)OCO3)cnc1-c1ccccc1.CCCCn1c(C(C)O)cnc1-c1ccccc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-1-(3-butyl-2-phenylimidazol-4-yl)ethanamine;1-(3-butyl-2-phenylimidazol-4-yl)ethanol?
The InChIKey is QYPQVFSINXGEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O2.C15H20N2O/c1-3-4-17-33-27(19-31-30(33)26-13-9-6-10-14-26)23(2)32(20-24-11-7-5-8-12-24)21-25-15-16-28-29(18-25)35-22-34-28;1-3-4-10-17-14(12(2)18)11-16-15(17)13-8-6-5-7-9-13/h5-16,18-19,23H,3-4,17,20-22H2,1-2H3;5-9,11-12,18H,3-4,10H2,1-2H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-1-(3-butyl-2-phenylimidazol-4-yl)ethanamine;1-(3-butyl-2-phenylimidazol-4-yl)ethanol?
N-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-1-(3-butyl-2-phenylimidazol-4-yl)ethanamine;1-(3-butyl-2-phenylimidazol-4-yl)ethanol has a molecular weight of 711.95 g/mol, XLogP of 10.25, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-1-(3-butyl-2-phenylimidazol-4-yl)ethanamine;1-(3-butyl-2-phenylimidazol-4-yl)ethanol is sourced from PubChem (CID 160555406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).