N-[2-[1-[(2-ethoxyphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-4-phenylbutanamide

C27H34N4O2 — CID 24790124

IUPACN-[2-[1-[(2-ethoxyphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-4-phenylbutanamide
SMILESCCOc1ccccc1CN1CCC(n2nccc2NC(=O)CCCc2ccccc2)CC1
InChIInChI=1S/C27H34N4O2/c1-2-33-25-13-7-6-12-23(25)21-30-19-16-24(17-20-30)31-26(15-18-28-31)29-27(32)14-8-11-22-9-4-3-5-10-22/h3-7,9-10,12-13,15,18,24H,2,8,11,14,16-17,19-21H2,1H3,(H,29,32)
InChIKeyHZSHYGKIHGJILE-UHFFFAOYSA-N
MW446.60 g/mol
LogP5.08
Rot. Bonds10

About N-[2-[1-[(2-ethoxyphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-4-phenylbutanamide

N-[2-[1-[(2-ethoxyphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-4-phenylbutanamide (PubChem CID 24790124) has the molecular formula C27H34N4O2 and a molecular weight of 446.60 g/mol. Its IUPAC name is N-[2-[1-[(2-ethoxyphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-4-phenylbutanamide.

Molecular Properties

Compound NameN-[2-[1-[(2-ethoxyphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-4-phenylbutanamide
PubChem CID24790124
Molecular FormulaC27H34N4O2
Molecular Weight446.60 g/mol
Exact Mass446.27
IUPAC NameN-[2-[1-[(2-ethoxyphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-4-phenylbutanamide
SMILESCCOc1ccccc1CN1CCC(n2nccc2NC(=O)CCCc2ccccc2)CC1
InChIInChI=1S/C27H34N4O2/c1-2-33-25-13-7-6-12-23(25)21-30-19-16-24(17-20-30)31-26(15-18-28-31)29-27(32)14-8-11-22-9-4-3-5-10-22/h3-7,9-10,12-13,15,18,24H,2,8,11,14,16-17,19-21H2,1H3,(H,29,32)
InChIKeyHZSHYGKIHGJILE-UHFFFAOYSA-N
XLogP5.08
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.60
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[(2-ethoxyphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-4-phenylbutanamide?
The IUPAC name of N-[2-[1-[(2-ethoxyphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-4-phenylbutanamide (CID 24790124) is N-[2-[1-[(2-ethoxyphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-4-phenylbutanamide.
What is the SMILES notation for N-[2-[1-[(2-ethoxyphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-4-phenylbutanamide?
The canonical SMILES for N-[2-[1-[(2-ethoxyphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-4-phenylbutanamide is CCOc1ccccc1CN1CCC(n2nccc2NC(=O)CCCc2ccccc2)CC1.
What is the InChIKey of N-[2-[1-[(2-ethoxyphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-4-phenylbutanamide?
The InChIKey is HZSHYGKIHGJILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O2/c1-2-33-25-13-7-6-12-23(25)21-30-19-16-24(17-20-30)31-26(15-18-28-31)29-27(32)14-8-11-22-9-4-3-5-10-22/h3-7,9-10,12-13,15,18,24H,2,8,11,14,16-17,19-21H2,1H3,(H,29,32).
What are the key properties of N-[2-[1-[(2-ethoxyphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-4-phenylbutanamide?
N-[2-[1-[(2-ethoxyphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-4-phenylbutanamide has a molecular weight of 446.60 g/mol, XLogP of 5.08, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[(2-ethoxyphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-4-phenylbutanamide is sourced from PubChem (CID 24790124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).