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

C32H36ClN3O3 — CID 18438430

IUPACN-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3-ethoxyphenyl)methanamine
SMILESCCCCn1c(-c2ccccc2)nc(Cl)c1CN(Cc1cccc(OCC)c1)Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C32H36ClN3O3/c1-3-5-16-36-28(31(33)34-32(36)26-11-7-6-8-12-26)23-35(21-24-10-9-13-27(19-24)37-4-2)22-25-14-15-29-30(20-25)39-18-17-38-29/h6-15,19-20H,3-5,16-18,21-23H2,1-2H3
InChIKeyQVOKZGIOIKRPAP-UHFFFAOYSA-N
MW546.11 g/mol
LogP7.38
Rot. Bonds12

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

N-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3-ethoxyphenyl)methanamine (PubChem CID 18438430) has the molecular formula C32H36ClN3O3 and a molecular weight of 546.11 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)-1-(3-ethoxyphenyl)methanamine.

Molecular Properties

Compound NameN-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3-ethoxyphenyl)methanamine
PubChem CID18438430
Molecular FormulaC32H36ClN3O3
Molecular Weight546.11 g/mol
Exact Mass545.24
IUPAC NameN-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3-ethoxyphenyl)methanamine
SMILESCCCCn1c(-c2ccccc2)nc(Cl)c1CN(Cc1cccc(OCC)c1)Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C32H36ClN3O3/c1-3-5-16-36-28(31(33)34-32(36)26-11-7-6-8-12-26)23-35(21-24-10-9-13-27(19-24)37-4-2)22-25-14-15-29-30(20-25)39-18-17-38-29/h6-15,19-20H,3-5,16-18,21-23H2,1-2H3
InChIKeyQVOKZGIOIKRPAP-UHFFFAOYSA-N
XLogP7.38
TPSA48.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.11
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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-[(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)-3-methoxypropan-1-amine
CID 18438415
N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-(4-methylphenyl)-2-phenylimidazol-4-yl]methyl]-1-(3-ethoxyphenyl)methanamine
CID 10175277
methyl 3-[[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]benzoate
CID 18438183
N-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methoxyethanamine
CID 18438414
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
[3-[5-[[1,3-benzodioxol-5-ylmethyl-[(3-ethoxyphenyl)methyl]amino]methyl]-1-butyl-2-phenylimidazol-4-yl]phenyl]methanamine
CID 174481369
N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2-ethyl-5-phenylimidazol-4-yl)methyl]-1-(3-ethoxyphenyl)methanamine
CID 58786325
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
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
1-(1,3-benzodioxol-5-yl)-N-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-N-[(3,4-dimethoxyphenyl)methyl]methanamine
CID 142815035

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)-1-(3-ethoxyphenyl)methanamine?
The IUPAC name of 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) is N-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3-ethoxyphenyl)methanamine.
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)-1-(3-ethoxyphenyl)methanamine?
The canonical SMILES for N-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3-ethoxyphenyl)methanamine is CCCCn1c(-c2ccccc2)nc(Cl)c1CN(Cc1cccc(OCC)c1)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)-1-(3-ethoxyphenyl)methanamine?
The InChIKey is QVOKZGIOIKRPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36ClN3O3/c1-3-5-16-36-28(31(33)34-32(36)26-11-7-6-8-12-26)23-35(21-24-10-9-13-27(19-24)37-4-2)22-25-14-15-29-30(20-25)39-18-17-38-29/h6-15,19-20H,3-5,16-18,21-23H2,1-2H3.
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)-1-(3-ethoxyphenyl)methanamine?
N-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3-ethoxyphenyl)methanamine has a molecular weight of 546.11 g/mol, XLogP of 7.38, 12 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)-1-(3-ethoxyphenyl)methanamine is sourced from PubChem (CID 18438430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).