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

C25H31N3O3 — CID 24740751

IUPACN-[1-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine
SMILESCOc1ccc(CN2CCC(Nc3nc4ccccc4o3)CC2)cc1OC1CCCC1
InChIInChI=1S/C25H31N3O3/c1-29-23-11-10-18(16-24(23)30-20-6-2-3-7-20)17-28-14-12-19(13-15-28)26-25-27-21-8-4-5-9-22(21)31-25/h4-5,8-11,16,19-20H,2-3,6-7,12-15,17H2,1H3,(H,26,27)
InChIKeyJVRMWPFNOXAMFI-UHFFFAOYSA-N
MW421.54 g/mol
LogP5.23
Rot. Bonds7

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

N-[1-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine (PubChem CID 24740751) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is N-[1-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-[1-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine
PubChem CID24740751
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC NameN-[1-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine
SMILESCOc1ccc(CN2CCC(Nc3nc4ccccc4o3)CC2)cc1OC1CCCC1
InChIInChI=1S/C25H31N3O3/c1-29-23-11-10-18(16-24(23)30-20-6-2-3-7-20)17-28-14-12-19(13-15-28)26-25-27-21-8-4-5-9-22(21)31-25/h4-5,8-11,16,19-20H,2-3,6-7,12-15,17H2,1H3,(H,26,27)
InChIKeyJVRMWPFNOXAMFI-UHFFFAOYSA-N
XLogP5.23
TPSA59.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.54
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine?
The IUPAC name of N-[1-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine (CID 24740751) is N-[1-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-[1-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine?
The canonical SMILES for N-[1-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine is COc1ccc(CN2CCC(Nc3nc4ccccc4o3)CC2)cc1OC1CCCC1.
What is the InChIKey of N-[1-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine?
The InChIKey is JVRMWPFNOXAMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-29-23-11-10-18(16-24(23)30-20-6-2-3-7-20)17-28-14-12-19(13-15-28)26-25-27-21-8-4-5-9-22(21)31-25/h4-5,8-11,16,19-20H,2-3,6-7,12-15,17H2,1H3,(H,26,27).
What are the key properties of N-[1-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine?
N-[1-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine has a molecular weight of 421.54 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 24740751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).