2-[4-(3-cyclopentyloxy-4-ethoxyphenyl)-4-isocyanopiperidin-1-yl]-N-hydroxypropanamide

C22H31N3O4 — CID 21056822

IUPAC2-[4-(3-cyclopentyloxy-4-ethoxyphenyl)-4-isocyanopiperidin-1-yl]-N-hydroxypropanamide
SMILES[C-]#[N+]C1(c2ccc(OCC)c(OC3CCCC3)c2)CCN(C(C)C(=O)NO)CC1
InChIInChI=1S/C22H31N3O4/c1-4-28-19-10-9-17(15-20(19)29-18-7-5-6-8-18)22(23-3)11-13-25(14-12-22)16(2)21(26)24-27/h9-10,15-16,18,27H,4-8,11-14H2,1-2H3,(H,24,26)
InChIKeyAVEDYPPLXGPXEN-UHFFFAOYSA-N
MW401.51 g/mol
LogP3.51
Rot. Bonds7

About 2-[4-(3-cyclopentyloxy-4-ethoxyphenyl)-4-isocyanopiperidin-1-yl]-N-hydroxypropanamide

2-[4-(3-cyclopentyloxy-4-ethoxyphenyl)-4-isocyanopiperidin-1-yl]-N-hydroxypropanamide (PubChem CID 21056822) has the molecular formula C22H31N3O4 and a molecular weight of 401.51 g/mol. Its IUPAC name is 2-[4-(3-cyclopentyloxy-4-ethoxyphenyl)-4-isocyanopiperidin-1-yl]-N-hydroxypropanamide.

Molecular Properties

Compound Name2-[4-(3-cyclopentyloxy-4-ethoxyphenyl)-4-isocyanopiperidin-1-yl]-N-hydroxypropanamide
PubChem CID21056822
Molecular FormulaC22H31N3O4
Molecular Weight401.51 g/mol
Exact Mass401.23
IUPAC Name2-[4-(3-cyclopentyloxy-4-ethoxyphenyl)-4-isocyanopiperidin-1-yl]-N-hydroxypropanamide
SMILES[C-]#[N+]C1(c2ccc(OCC)c(OC3CCCC3)c2)CCN(C(C)C(=O)NO)CC1
InChIInChI=1S/C22H31N3O4/c1-4-28-19-10-9-17(15-20(19)29-18-7-5-6-8-18)22(23-3)11-13-25(14-12-22)16(2)21(26)24-27/h9-10,15-16,18,27H,4-8,11-14H2,1-2H3,(H,24,26)
InChIKeyAVEDYPPLXGPXEN-UHFFFAOYSA-N
XLogP3.51
TPSA75.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-cyclopentyloxy-4-ethoxyphenyl)-4-isocyanopiperidin-1-yl]-N-hydroxypropanamide?
The IUPAC name of 2-[4-(3-cyclopentyloxy-4-ethoxyphenyl)-4-isocyanopiperidin-1-yl]-N-hydroxypropanamide (CID 21056822) is 2-[4-(3-cyclopentyloxy-4-ethoxyphenyl)-4-isocyanopiperidin-1-yl]-N-hydroxypropanamide.
What is the SMILES notation for 2-[4-(3-cyclopentyloxy-4-ethoxyphenyl)-4-isocyanopiperidin-1-yl]-N-hydroxypropanamide?
The canonical SMILES for 2-[4-(3-cyclopentyloxy-4-ethoxyphenyl)-4-isocyanopiperidin-1-yl]-N-hydroxypropanamide is [C-]#[N+]C1(c2ccc(OCC)c(OC3CCCC3)c2)CCN(C(C)C(=O)NO)CC1.
What is the InChIKey of 2-[4-(3-cyclopentyloxy-4-ethoxyphenyl)-4-isocyanopiperidin-1-yl]-N-hydroxypropanamide?
The InChIKey is AVEDYPPLXGPXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O4/c1-4-28-19-10-9-17(15-20(19)29-18-7-5-6-8-18)22(23-3)11-13-25(14-12-22)16(2)21(26)24-27/h9-10,15-16,18,27H,4-8,11-14H2,1-2H3,(H,24,26).
What are the key properties of 2-[4-(3-cyclopentyloxy-4-ethoxyphenyl)-4-isocyanopiperidin-1-yl]-N-hydroxypropanamide?
2-[4-(3-cyclopentyloxy-4-ethoxyphenyl)-4-isocyanopiperidin-1-yl]-N-hydroxypropanamide has a molecular weight of 401.51 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-cyclopentyloxy-4-ethoxyphenyl)-4-isocyanopiperidin-1-yl]-N-hydroxypropanamide is sourced from PubChem (CID 21056822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).