N-[[5-chloro-3-methyl-2-(2-methylphenyl)imidazol-4-yl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-ethoxyphenyl)methyl]ethanamine

C31H34ClN3O3 — CID 18438496

IUPACN-[[5-chloro-3-methyl-2-(2-methylphenyl)imidazol-4-yl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-ethoxyphenyl)methyl]ethanamine
SMILESCCOc1cccc(CN(Cc2c(Cl)nc(-c3ccccc3C)n2C)C(C)c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C31H34ClN3O3/c1-5-36-25-11-8-10-23(17-25)19-35(22(3)24-13-14-28-29(18-24)38-16-15-37-28)20-27-30(32)33-31(34(27)4)26-12-7-6-9-21(26)2/h6-14,17-18,22H,5,15-16,19-20H2,1-4H3
InChIKeyYXDMZWCMXKHSOL-UHFFFAOYSA-N
MW532.08 g/mol
LogP6.98
Rot. Bonds9

About N-[[5-chloro-3-methyl-2-(2-methylphenyl)imidazol-4-yl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-ethoxyphenyl)methyl]ethanamine

N-[[5-chloro-3-methyl-2-(2-methylphenyl)imidazol-4-yl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-ethoxyphenyl)methyl]ethanamine (PubChem CID 18438496) has the molecular formula C31H34ClN3O3 and a molecular weight of 532.08 g/mol. Its IUPAC name is N-[[5-chloro-3-methyl-2-(2-methylphenyl)imidazol-4-yl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-ethoxyphenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[[5-chloro-3-methyl-2-(2-methylphenyl)imidazol-4-yl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-ethoxyphenyl)methyl]ethanamine
PubChem CID18438496
Molecular FormulaC31H34ClN3O3
Molecular Weight532.08 g/mol
Exact Mass531.23
IUPAC NameN-[[5-chloro-3-methyl-2-(2-methylphenyl)imidazol-4-yl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-ethoxyphenyl)methyl]ethanamine
SMILESCCOc1cccc(CN(Cc2c(Cl)nc(-c3ccccc3C)n2C)C(C)c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C31H34ClN3O3/c1-5-36-25-11-8-10-23(17-25)19-35(22(3)24-13-14-28-29(18-24)38-16-15-37-28)20-27-30(32)33-31(34(27)4)26-12-7-6-9-21(26)2/h6-14,17-18,22H,5,15-16,19-20H2,1-4H3
InChIKeyYXDMZWCMXKHSOL-UHFFFAOYSA-N
XLogP6.98
TPSA48.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.08
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-[[5-chloro-3-methyl-2-(2-methylphenyl)imidazol-4-yl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-ethoxyphenyl)methyl]ethanamine with MolForge

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Related Compounds

N-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3-ethoxyphenyl)methanamine
CID 18438430
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3-ethoxyphenyl)-N-[[5-methyl-6-(2-methylphenyl)-3-piperidin-1-ylpyridazin-4-yl]methyl]methanamine
CID 58817980
(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-N-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]ethanamine
CID 26329964
(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-N-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]ethanamine
CID 26329967
N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3-ethoxyphenyl)methanamine
CID 18437613
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3-ethoxyphenyl)methanamine
CID 18437826
N-[[3-butyl-5-chloro-2-(2-methylphenyl)imidazol-4-yl]methyl]-N-[(4-ethoxyphenyl)methyl]-3-methylbutan-1-amine
CID 58817960
2-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]-2-phenylacetic acid
CID 69327197
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3-ethylphenoxy)acetamide
CID 43019131
N-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-methoxypropan-1-amine
CID 18438415
N-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(4-ethylphenyl)methanamine
CID 66757098
N-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methoxyethanamine
CID 18438414

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-3-methyl-2-(2-methylphenyl)imidazol-4-yl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-ethoxyphenyl)methyl]ethanamine?
The IUPAC name of N-[[5-chloro-3-methyl-2-(2-methylphenyl)imidazol-4-yl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-ethoxyphenyl)methyl]ethanamine (CID 18438496) is N-[[5-chloro-3-methyl-2-(2-methylphenyl)imidazol-4-yl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-ethoxyphenyl)methyl]ethanamine.
What is the SMILES notation for N-[[5-chloro-3-methyl-2-(2-methylphenyl)imidazol-4-yl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-ethoxyphenyl)methyl]ethanamine?
The canonical SMILES for N-[[5-chloro-3-methyl-2-(2-methylphenyl)imidazol-4-yl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-ethoxyphenyl)methyl]ethanamine is CCOc1cccc(CN(Cc2c(Cl)nc(-c3ccccc3C)n2C)C(C)c2ccc3c(c2)OCCO3)c1.
What is the InChIKey of N-[[5-chloro-3-methyl-2-(2-methylphenyl)imidazol-4-yl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-ethoxyphenyl)methyl]ethanamine?
The InChIKey is YXDMZWCMXKHSOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClN3O3/c1-5-36-25-11-8-10-23(17-25)19-35(22(3)24-13-14-28-29(18-24)38-16-15-37-28)20-27-30(32)33-31(34(27)4)26-12-7-6-9-21(26)2/h6-14,17-18,22H,5,15-16,19-20H2,1-4H3.
What are the key properties of N-[[5-chloro-3-methyl-2-(2-methylphenyl)imidazol-4-yl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-ethoxyphenyl)methyl]ethanamine?
N-[[5-chloro-3-methyl-2-(2-methylphenyl)imidazol-4-yl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-ethoxyphenyl)methyl]ethanamine has a molecular weight of 532.08 g/mol, XLogP of 6.98, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-3-methyl-2-(2-methylphenyl)imidazol-4-yl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-ethoxyphenyl)methyl]ethanamine is sourced from PubChem (CID 18438496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).