4-[[6-[3-[2-(dimethylamino)imidazol-1-yl]propyl]naphthalen-2-yl]oxymethyl]-N-methylbenzamide

C27H30N4O2 — CID 66958304

IUPAC4-[[6-[3-[2-(dimethylamino)imidazol-1-yl]propyl]naphthalen-2-yl]oxymethyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(COc2ccc3cc(CCCn4ccnc4N(C)C)ccc3c2)cc1
InChIInChI=1S/C27H30N4O2/c1-28-26(32)22-9-7-21(8-10-22)19-33-25-13-12-23-17-20(6-11-24(23)18-25)5-4-15-31-16-14-29-27(31)30(2)3/h6-14,16-18H,4-5,15,19H2,1-3H3,(H,28,32)
InChIKeyAPHHQDYNSNUSRU-UHFFFAOYSA-N
MW442.56 g/mol
LogP4.67
Rot. Bonds9

About 4-[[6-[3-[2-(dimethylamino)imidazol-1-yl]propyl]naphthalen-2-yl]oxymethyl]-N-methylbenzamide

4-[[6-[3-[2-(dimethylamino)imidazol-1-yl]propyl]naphthalen-2-yl]oxymethyl]-N-methylbenzamide (PubChem CID 66958304) has the molecular formula C27H30N4O2 and a molecular weight of 442.56 g/mol. Its IUPAC name is 4-[[6-[3-[2-(dimethylamino)imidazol-1-yl]propyl]naphthalen-2-yl]oxymethyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[6-[3-[2-(dimethylamino)imidazol-1-yl]propyl]naphthalen-2-yl]oxymethyl]-N-methylbenzamide
PubChem CID66958304
Molecular FormulaC27H30N4O2
Molecular Weight442.56 g/mol
Exact Mass442.24
IUPAC Name4-[[6-[3-[2-(dimethylamino)imidazol-1-yl]propyl]naphthalen-2-yl]oxymethyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(COc2ccc3cc(CCCn4ccnc4N(C)C)ccc3c2)cc1
InChIInChI=1S/C27H30N4O2/c1-28-26(32)22-9-7-21(8-10-22)19-33-25-13-12-23-17-20(6-11-24(23)18-25)5-4-15-31-16-14-29-27(31)30(2)3/h6-14,16-18H,4-5,15,19H2,1-3H3,(H,28,32)
InChIKeyAPHHQDYNSNUSRU-UHFFFAOYSA-N
XLogP4.67
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[3-[2-(dimethylamino)imidazol-1-yl]propyl]naphthalen-2-yl]oxymethyl]-N-methylbenzamide?
The IUPAC name of 4-[[6-[3-[2-(dimethylamino)imidazol-1-yl]propyl]naphthalen-2-yl]oxymethyl]-N-methylbenzamide (CID 66958304) is 4-[[6-[3-[2-(dimethylamino)imidazol-1-yl]propyl]naphthalen-2-yl]oxymethyl]-N-methylbenzamide.
What is the SMILES notation for 4-[[6-[3-[2-(dimethylamino)imidazol-1-yl]propyl]naphthalen-2-yl]oxymethyl]-N-methylbenzamide?
The canonical SMILES for 4-[[6-[3-[2-(dimethylamino)imidazol-1-yl]propyl]naphthalen-2-yl]oxymethyl]-N-methylbenzamide is CNC(=O)c1ccc(COc2ccc3cc(CCCn4ccnc4N(C)C)ccc3c2)cc1.
What is the InChIKey of 4-[[6-[3-[2-(dimethylamino)imidazol-1-yl]propyl]naphthalen-2-yl]oxymethyl]-N-methylbenzamide?
The InChIKey is APHHQDYNSNUSRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O2/c1-28-26(32)22-9-7-21(8-10-22)19-33-25-13-12-23-17-20(6-11-24(23)18-25)5-4-15-31-16-14-29-27(31)30(2)3/h6-14,16-18H,4-5,15,19H2,1-3H3,(H,28,32).
What are the key properties of 4-[[6-[3-[2-(dimethylamino)imidazol-1-yl]propyl]naphthalen-2-yl]oxymethyl]-N-methylbenzamide?
4-[[6-[3-[2-(dimethylamino)imidazol-1-yl]propyl]naphthalen-2-yl]oxymethyl]-N-methylbenzamide has a molecular weight of 442.56 g/mol, XLogP of 4.67, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[3-[2-(dimethylamino)imidazol-1-yl]propyl]naphthalen-2-yl]oxymethyl]-N-methylbenzamide is sourced from PubChem (CID 66958304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).