N-[1-[(1,4-dimethoxynaphthalen-2-yl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine

C25H27N3O3 — CID 24740749

IUPACN-[1-[(1,4-dimethoxynaphthalen-2-yl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine
SMILESCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)c(OC)c2ccccc12
InChIInChI=1S/C25H27N3O3/c1-29-23-15-17(24(30-2)20-8-4-3-7-19(20)23)16-28-13-11-18(12-14-28)26-25-27-21-9-5-6-10-22(21)31-25/h3-10,15,18H,11-14,16H2,1-2H3,(H,26,27)
InChIKeyNCGVQNMKHICNHF-UHFFFAOYSA-N
MW417.51 g/mol
LogP5.07
Rot. Bonds6

About N-[1-[(1,4-dimethoxynaphthalen-2-yl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine

N-[1-[(1,4-dimethoxynaphthalen-2-yl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine (PubChem CID 24740749) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is N-[1-[(1,4-dimethoxynaphthalen-2-yl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-[1-[(1,4-dimethoxynaphthalen-2-yl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine
PubChem CID24740749
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC NameN-[1-[(1,4-dimethoxynaphthalen-2-yl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine
SMILESCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)c(OC)c2ccccc12
InChIInChI=1S/C25H27N3O3/c1-29-23-15-17(24(30-2)20-8-4-3-7-19(20)23)16-28-13-11-18(12-14-28)26-25-27-21-9-5-6-10-22(21)31-25/h3-10,15,18H,11-14,16H2,1-2H3,(H,26,27)
InChIKeyNCGVQNMKHICNHF-UHFFFAOYSA-N
XLogP5.07
TPSA59.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.51
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(1,4-dimethoxynaphthalen-2-yl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine?
The IUPAC name of N-[1-[(1,4-dimethoxynaphthalen-2-yl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine (CID 24740749) is N-[1-[(1,4-dimethoxynaphthalen-2-yl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-[1-[(1,4-dimethoxynaphthalen-2-yl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine?
The canonical SMILES for N-[1-[(1,4-dimethoxynaphthalen-2-yl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine is COc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)c(OC)c2ccccc12.
What is the InChIKey of N-[1-[(1,4-dimethoxynaphthalen-2-yl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine?
The InChIKey is NCGVQNMKHICNHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-29-23-15-17(24(30-2)20-8-4-3-7-19(20)23)16-28-13-11-18(12-14-28)26-25-27-21-9-5-6-10-22(21)31-25/h3-10,15,18H,11-14,16H2,1-2H3,(H,26,27).
What are the key properties of N-[1-[(1,4-dimethoxynaphthalen-2-yl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine?
N-[1-[(1,4-dimethoxynaphthalen-2-yl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine has a molecular weight of 417.51 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(1,4-dimethoxynaphthalen-2-yl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 24740749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).