N-[(2-fluorophenyl)methyl]-3-imidazol-1-yl-N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]propan-1-amine

C22H24FN3O3 — CID 16676748

IUPACN-[(2-fluorophenyl)methyl]-3-imidazol-1-yl-N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]propan-1-amine
SMILESCOc1cc2c(cc1CN(CCCn1ccnc1)Cc1ccccc1F)OCO2
InChIInChI=1S/C22H24FN3O3/c1-27-20-12-22-21(28-16-29-22)11-18(20)14-26(9-4-8-25-10-7-24-15-25)13-17-5-2-3-6-19(17)23/h2-3,5-7,10-12,15H,4,8-9,13-14,16H2,1H3
InChIKeyYWGCGKABUHMNAX-UHFFFAOYSA-N
MW397.45 g/mol
LogP3.85
Rot. Bonds9

About N-[(2-fluorophenyl)methyl]-3-imidazol-1-yl-N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]propan-1-amine

N-[(2-fluorophenyl)methyl]-3-imidazol-1-yl-N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]propan-1-amine (PubChem CID 16676748) has the molecular formula C22H24FN3O3 and a molecular weight of 397.45 g/mol. Its IUPAC name is N-[(2-fluorophenyl)methyl]-3-imidazol-1-yl-N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(2-fluorophenyl)methyl]-3-imidazol-1-yl-N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]propan-1-amine
PubChem CID16676748
Molecular FormulaC22H24FN3O3
Molecular Weight397.45 g/mol
Exact Mass397.18
IUPAC NameN-[(2-fluorophenyl)methyl]-3-imidazol-1-yl-N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]propan-1-amine
SMILESCOc1cc2c(cc1CN(CCCn1ccnc1)Cc1ccccc1F)OCO2
InChIInChI=1S/C22H24FN3O3/c1-27-20-12-22-21(28-16-29-22)11-18(20)14-26(9-4-8-25-10-7-24-15-25)13-17-5-2-3-6-19(17)23/h2-3,5-7,10-12,15H,4,8-9,13-14,16H2,1H3
InChIKeyYWGCGKABUHMNAX-UHFFFAOYSA-N
XLogP3.85
TPSA48.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2-fluorophenyl)methyl]-3-imidazol-1-yl-N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]propan-1-amine?
The IUPAC name of N-[(2-fluorophenyl)methyl]-3-imidazol-1-yl-N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]propan-1-amine (CID 16676748) is N-[(2-fluorophenyl)methyl]-3-imidazol-1-yl-N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(2-fluorophenyl)methyl]-3-imidazol-1-yl-N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(2-fluorophenyl)methyl]-3-imidazol-1-yl-N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]propan-1-amine is COc1cc2c(cc1CN(CCCn1ccnc1)Cc1ccccc1F)OCO2.
What is the InChIKey of N-[(2-fluorophenyl)methyl]-3-imidazol-1-yl-N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]propan-1-amine?
The InChIKey is YWGCGKABUHMNAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O3/c1-27-20-12-22-21(28-16-29-22)11-18(20)14-26(9-4-8-25-10-7-24-15-25)13-17-5-2-3-6-19(17)23/h2-3,5-7,10-12,15H,4,8-9,13-14,16H2,1H3.
What are the key properties of N-[(2-fluorophenyl)methyl]-3-imidazol-1-yl-N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]propan-1-amine?
N-[(2-fluorophenyl)methyl]-3-imidazol-1-yl-N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]propan-1-amine has a molecular weight of 397.45 g/mol, XLogP of 3.85, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluorophenyl)methyl]-3-imidazol-1-yl-N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]propan-1-amine is sourced from PubChem (CID 16676748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).