N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-6,6-dimethyl-1,4,5,7-tetrahydrobenzimidazol-4-amine

C21H23FN4O — CID 167872661

IUPACN-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-6,6-dimethyl-1,4,5,7-tetrahydrobenzimidazol-4-amine
SMILESCC1(C)Cc2[nH]cnc2C(NCc2ccc(Oc3cccnc3)c(F)c2)C1
InChIInChI=1S/C21H23FN4O/c1-21(2)9-17(20-18(10-21)25-13-26-20)24-11-14-5-6-19(16(22)8-14)27-15-4-3-7-23-12-15/h3-8,12-13,17,24H,9-11H2,1-2H3,(H,25,26)
InChIKeySOOMDACMFFOFKP-UHFFFAOYSA-N
MW366.44 g/mol
LogP4.54
Rot. Bonds5

About N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-6,6-dimethyl-1,4,5,7-tetrahydrobenzimidazol-4-amine

N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-6,6-dimethyl-1,4,5,7-tetrahydrobenzimidazol-4-amine (PubChem CID 167872661) has the molecular formula C21H23FN4O and a molecular weight of 366.44 g/mol. Its IUPAC name is N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-6,6-dimethyl-1,4,5,7-tetrahydrobenzimidazol-4-amine.

Molecular Properties

Compound NameN-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-6,6-dimethyl-1,4,5,7-tetrahydrobenzimidazol-4-amine
PubChem CID167872661
Molecular FormulaC21H23FN4O
Molecular Weight366.44 g/mol
Exact Mass366.19
IUPAC NameN-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-6,6-dimethyl-1,4,5,7-tetrahydrobenzimidazol-4-amine
SMILESCC1(C)Cc2[nH]cnc2C(NCc2ccc(Oc3cccnc3)c(F)c2)C1
InChIInChI=1S/C21H23FN4O/c1-21(2)9-17(20-18(10-21)25-13-26-20)24-11-14-5-6-19(16(22)8-14)27-15-4-3-7-23-12-15/h3-8,12-13,17,24H,9-11H2,1-2H3,(H,25,26)
InChIKeySOOMDACMFFOFKP-UHFFFAOYSA-N
XLogP4.54
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-6,6-dimethyl-1,4,5,7-tetrahydrobenzimidazol-4-amine?
The IUPAC name of N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-6,6-dimethyl-1,4,5,7-tetrahydrobenzimidazol-4-amine (CID 167872661) is N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-6,6-dimethyl-1,4,5,7-tetrahydrobenzimidazol-4-amine.
What is the SMILES notation for N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-6,6-dimethyl-1,4,5,7-tetrahydrobenzimidazol-4-amine?
The canonical SMILES for N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-6,6-dimethyl-1,4,5,7-tetrahydrobenzimidazol-4-amine is CC1(C)Cc2[nH]cnc2C(NCc2ccc(Oc3cccnc3)c(F)c2)C1.
What is the InChIKey of N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-6,6-dimethyl-1,4,5,7-tetrahydrobenzimidazol-4-amine?
The InChIKey is SOOMDACMFFOFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O/c1-21(2)9-17(20-18(10-21)25-13-26-20)24-11-14-5-6-19(16(22)8-14)27-15-4-3-7-23-12-15/h3-8,12-13,17,24H,9-11H2,1-2H3,(H,25,26).
What are the key properties of N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-6,6-dimethyl-1,4,5,7-tetrahydrobenzimidazol-4-amine?
N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-6,6-dimethyl-1,4,5,7-tetrahydrobenzimidazol-4-amine has a molecular weight of 366.44 g/mol, XLogP of 4.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-6,6-dimethyl-1,4,5,7-tetrahydrobenzimidazol-4-amine is sourced from PubChem (CID 167872661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).