4-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-N-methyl-4-oxobutanamide

C28H37N3O4 — CID 58189011

IUPAC4-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-N-methyl-4-oxobutanamide
SMILESCNC(=O)CCC(=O)N1CCN(c2ccc(OC)c(OC3CCCC3)c2)C[C@@H]1Cc1ccccc1
InChIInChI=1S/C28H37N3O4/c1-29-27(32)14-15-28(33)31-17-16-30(20-23(31)18-21-8-4-3-5-9-21)22-12-13-25(34-2)26(19-22)35-24-10-6-7-11-24/h3-5,8-9,12-13,19,23-24H,6-7,10-11,14-18,20H2,1-2H3,(H,29,32)/t23-/m0/s1
InChIKeySLJNNFPBCHUKKF-QHCPKHFHSA-N
MW479.62 g/mol
LogP3.80
Rot. Bonds9

About 4-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-N-methyl-4-oxobutanamide

4-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-N-methyl-4-oxobutanamide (PubChem CID 58189011) has the molecular formula C28H37N3O4 and a molecular weight of 479.62 g/mol. Its IUPAC name is 4-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-N-methyl-4-oxobutanamide.

Molecular Properties

Compound Name4-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-N-methyl-4-oxobutanamide
PubChem CID58189011
Molecular FormulaC28H37N3O4
Molecular Weight479.62 g/mol
Exact Mass479.28
IUPAC Name4-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-N-methyl-4-oxobutanamide
SMILESCNC(=O)CCC(=O)N1CCN(c2ccc(OC)c(OC3CCCC3)c2)C[C@@H]1Cc1ccccc1
InChIInChI=1S/C28H37N3O4/c1-29-27(32)14-15-28(33)31-17-16-30(20-23(31)18-21-8-4-3-5-9-21)22-12-13-25(34-2)26(19-22)35-24-10-6-7-11-24/h3-5,8-9,12-13,19,23-24H,6-7,10-11,14-18,20H2,1-2H3,(H,29,32)/t23-/m0/s1
InChIKeySLJNNFPBCHUKKF-QHCPKHFHSA-N
XLogP3.80
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.62
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-N-methyl-4-oxobutanamide?
The IUPAC name of 4-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-N-methyl-4-oxobutanamide (CID 58189011) is 4-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-N-methyl-4-oxobutanamide.
What is the SMILES notation for 4-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-N-methyl-4-oxobutanamide?
The canonical SMILES for 4-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-N-methyl-4-oxobutanamide is CNC(=O)CCC(=O)N1CCN(c2ccc(OC)c(OC3CCCC3)c2)C[C@@H]1Cc1ccccc1.
What is the InChIKey of 4-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-N-methyl-4-oxobutanamide?
The InChIKey is SLJNNFPBCHUKKF-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H37N3O4/c1-29-27(32)14-15-28(33)31-17-16-30(20-23(31)18-21-8-4-3-5-9-21)22-12-13-25(34-2)26(19-22)35-24-10-6-7-11-24/h3-5,8-9,12-13,19,23-24H,6-7,10-11,14-18,20H2,1-2H3,(H,29,32)/t23-/m0/s1.
What are the key properties of 4-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-N-methyl-4-oxobutanamide?
4-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-N-methyl-4-oxobutanamide has a molecular weight of 479.62 g/mol, XLogP of 3.80, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-N-methyl-4-oxobutanamide is sourced from PubChem (CID 58189011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).