1-[(2S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-(morpholin-4-ylmethyl)piperazin-1-yl]ethanone

C23H35N3O4 — CID 67291254

IUPAC1-[(2S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-(morpholin-4-ylmethyl)piperazin-1-yl]ethanone
SMILESCOc1ccc(N2CCN(C(C)=O)[C@@H](CN3CCOCC3)C2)cc1OC1CCCC1
InChIInChI=1S/C23H35N3O4/c1-18(27)26-10-9-25(17-20(26)16-24-11-13-29-14-12-24)19-7-8-22(28-2)23(15-19)30-21-5-3-4-6-21/h7-8,15,20-21H,3-6,9-14,16-17H2,1-2H3/t20-/m0/s1
InChIKeyHBIDUEAIPQUMRG-FQEVSTJZSA-N
MW417.55 g/mol
LogP2.39
Rot. Bonds6

About 1-[(2S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-(morpholin-4-ylmethyl)piperazin-1-yl]ethanone

1-[(2S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-(morpholin-4-ylmethyl)piperazin-1-yl]ethanone (PubChem CID 67291254) has the molecular formula C23H35N3O4 and a molecular weight of 417.55 g/mol. Its IUPAC name is 1-[(2S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-(morpholin-4-ylmethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-(morpholin-4-ylmethyl)piperazin-1-yl]ethanone
PubChem CID67291254
Molecular FormulaC23H35N3O4
Molecular Weight417.55 g/mol
Exact Mass417.26
IUPAC Name1-[(2S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-(morpholin-4-ylmethyl)piperazin-1-yl]ethanone
SMILESCOc1ccc(N2CCN(C(C)=O)[C@@H](CN3CCOCC3)C2)cc1OC1CCCC1
InChIInChI=1S/C23H35N3O4/c1-18(27)26-10-9-25(17-20(26)16-24-11-13-29-14-12-24)19-7-8-22(28-2)23(15-19)30-21-5-3-4-6-21/h7-8,15,20-21H,3-6,9-14,16-17H2,1-2H3/t20-/m0/s1
InChIKeyHBIDUEAIPQUMRG-FQEVSTJZSA-N
XLogP2.39
TPSA54.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate
CID 66826381
1-[(2R)-4-(3-cyclopentyloxy-4-ethoxyphenyl)-2-(pyrazol-1-ylmethyl)piperazin-1-yl]ethanone
CID 67291509
1-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-2-methoxyethanone
CID 58189146
1-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]propan-2-one
CID 66824781
[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-(1-hydroxycyclopropyl)methanone
CID 67292598
2-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-N-methyl-2-oxoacetamide
CID 66824930
3-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-3-oxopropanehydrazide
CID 66825417
1-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 58189028
[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 58189122
1-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 58188998
methyl 1-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazine-1-carbonyl]cyclopropane-1-carboxylate
CID 66826508
ethyl 4-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-4-oxobutanoate
CID 123451512

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-(morpholin-4-ylmethyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-[(2S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-(morpholin-4-ylmethyl)piperazin-1-yl]ethanone (CID 67291254) is 1-[(2S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-(morpholin-4-ylmethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-(morpholin-4-ylmethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-[(2S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-(morpholin-4-ylmethyl)piperazin-1-yl]ethanone is COc1ccc(N2CCN(C(C)=O)[C@@H](CN3CCOCC3)C2)cc1OC1CCCC1.
What is the InChIKey of 1-[(2S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-(morpholin-4-ylmethyl)piperazin-1-yl]ethanone?
The InChIKey is HBIDUEAIPQUMRG-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H35N3O4/c1-18(27)26-10-9-25(17-20(26)16-24-11-13-29-14-12-24)19-7-8-22(28-2)23(15-19)30-21-5-3-4-6-21/h7-8,15,20-21H,3-6,9-14,16-17H2,1-2H3/t20-/m0/s1.
What are the key properties of 1-[(2S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-(morpholin-4-ylmethyl)piperazin-1-yl]ethanone?
1-[(2S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-(morpholin-4-ylmethyl)piperazin-1-yl]ethanone has a molecular weight of 417.55 g/mol, XLogP of 2.39, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-(morpholin-4-ylmethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 67291254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).