N-[1-[(3-hydroxyphenyl)methyl]piperidin-3-yl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide

C20H25N3O3 — CID 131901421

IUPACN-[1-[(3-hydroxyphenyl)methyl]piperidin-3-yl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide
SMILESO=C(NC1CCCN(Cc2cccc(O)c2)C1)c1onc2c1CCCC2
InChIInChI=1S/C20H25N3O3/c24-16-7-3-5-14(11-16)12-23-10-4-6-15(13-23)21-20(25)19-17-8-1-2-9-18(17)22-26-19/h3,5,7,11,15,24H,1-2,4,6,8-10,12-13H2,(H,21,25)
InChIKeyULDWZRKCRGVKOH-UHFFFAOYSA-N
MW355.44 g/mol
LogP2.65
Rot. Bonds4

About N-[1-[(3-hydroxyphenyl)methyl]piperidin-3-yl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide

N-[1-[(3-hydroxyphenyl)methyl]piperidin-3-yl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide (PubChem CID 131901421) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is N-[1-[(3-hydroxyphenyl)methyl]piperidin-3-yl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-[(3-hydroxyphenyl)methyl]piperidin-3-yl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide
PubChem CID131901421
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC NameN-[1-[(3-hydroxyphenyl)methyl]piperidin-3-yl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide
SMILESO=C(NC1CCCN(Cc2cccc(O)c2)C1)c1onc2c1CCCC2
InChIInChI=1S/C20H25N3O3/c24-16-7-3-5-14(11-16)12-23-10-4-6-15(13-23)21-20(25)19-17-8-1-2-9-18(17)22-26-19/h3,5,7,11,15,24H,1-2,4,6,8-10,12-13H2,(H,21,25)
InChIKeyULDWZRKCRGVKOH-UHFFFAOYSA-N
XLogP2.65
TPSA78.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-hydroxyphenyl)methyl]piperidin-3-yl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide?
The IUPAC name of N-[1-[(3-hydroxyphenyl)methyl]piperidin-3-yl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide (CID 131901421) is N-[1-[(3-hydroxyphenyl)methyl]piperidin-3-yl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide.
What is the SMILES notation for N-[1-[(3-hydroxyphenyl)methyl]piperidin-3-yl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide?
The canonical SMILES for N-[1-[(3-hydroxyphenyl)methyl]piperidin-3-yl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide is O=C(NC1CCCN(Cc2cccc(O)c2)C1)c1onc2c1CCCC2.
What is the InChIKey of N-[1-[(3-hydroxyphenyl)methyl]piperidin-3-yl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide?
The InChIKey is ULDWZRKCRGVKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3/c24-16-7-3-5-14(11-16)12-23-10-4-6-15(13-23)21-20(25)19-17-8-1-2-9-18(17)22-26-19/h3,5,7,11,15,24H,1-2,4,6,8-10,12-13H2,(H,21,25).
What are the key properties of N-[1-[(3-hydroxyphenyl)methyl]piperidin-3-yl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide?
N-[1-[(3-hydroxyphenyl)methyl]piperidin-3-yl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide has a molecular weight of 355.44 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-hydroxyphenyl)methyl]piperidin-3-yl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide is sourced from PubChem (CID 131901421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).