N-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methoxyethanamine

C26H32ClN3O3 — CID 18438414

IUPACN-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methoxyethanamine
SMILESCCCCn1c(-c2ccccc2)nc(Cl)c1CN(CCOC)Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C26H32ClN3O3/c1-3-4-12-30-22(25(27)28-26(30)21-8-6-5-7-9-21)19-29(13-14-31-2)18-20-10-11-23-24(17-20)33-16-15-32-23/h5-11,17H,3-4,12-16,18-19H2,1-2H3
InChIKeyPYKSJEIHJWTDCM-UHFFFAOYSA-N
MW470.01 g/mol
LogP5.42
Rot. Bonds11

About N-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methoxyethanamine

N-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methoxyethanamine (PubChem CID 18438414) has the molecular formula C26H32ClN3O3 and a molecular weight of 470.01 g/mol. Its IUPAC name is N-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methoxyethanamine.

Molecular Properties

Compound NameN-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methoxyethanamine
PubChem CID18438414
Molecular FormulaC26H32ClN3O3
Molecular Weight470.01 g/mol
Exact Mass469.21
IUPAC NameN-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methoxyethanamine
SMILESCCCCn1c(-c2ccccc2)nc(Cl)c1CN(CCOC)Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C26H32ClN3O3/c1-3-4-12-30-22(25(27)28-26(30)21-8-6-5-7-9-21)19-29(13-14-31-2)18-20-10-11-23-24(17-20)33-16-15-32-23/h5-11,17H,3-4,12-16,18-19H2,1-2H3
InChIKeyPYKSJEIHJWTDCM-UHFFFAOYSA-N
XLogP5.42
TPSA48.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.01
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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)-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)-1-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methanamine
CID 18438438
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
methyl 3-[[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]benzoate
CID 18438183
ethyl 4-[3-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]propyl]benzoate
CID 18438168
1-(1,3-benzodioxol-5-yl)-N-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-N-[(3,4-dimethoxyphenyl)methyl]methanamine
CID 142815035
N-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[4-(2H-tetrazol-5-yl)phenyl]methanamine
CID 18438436
N-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]methanamine
CID 18438442
5-[[bis(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]-1-butyl-2-phenylimidazole-4-carbonitrile
CID 18438107
4-[[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]-3-fluorobenzoic acid
CID 18437983
2-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]-2-phenylacetic acid
CID 69327197

Frequently Asked Questions

What is the IUPAC name of N-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methoxyethanamine?
The IUPAC name of N-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methoxyethanamine (CID 18438414) is N-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methoxyethanamine.
What is the SMILES notation for N-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methoxyethanamine?
The canonical SMILES for N-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methoxyethanamine is CCCCn1c(-c2ccccc2)nc(Cl)c1CN(CCOC)Cc1ccc2c(c1)OCCO2.
What is the InChIKey of N-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methoxyethanamine?
The InChIKey is PYKSJEIHJWTDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN3O3/c1-3-4-12-30-22(25(27)28-26(30)21-8-6-5-7-9-21)19-29(13-14-31-2)18-20-10-11-23-24(17-20)33-16-15-32-23/h5-11,17H,3-4,12-16,18-19H2,1-2H3.
What are the key properties of N-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methoxyethanamine?
N-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methoxyethanamine has a molecular weight of 470.01 g/mol, XLogP of 5.42, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methoxyethanamine is sourced from PubChem (CID 18438414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).