N-[3-[2-methoxy-5-[(3-oxopiperazin-1-yl)methyl]phenoxy]propyl]cyclohexanecarboxamide

C22H33N3O4 — CID 118756381

IUPACN-[3-[2-methoxy-5-[(3-oxopiperazin-1-yl)methyl]phenoxy]propyl]cyclohexanecarboxamide
SMILESCOc1ccc(CN2CCNC(=O)C2)cc1OCCCNC(=O)C1CCCCC1
InChIInChI=1S/C22H33N3O4/c1-28-19-9-8-17(15-25-12-11-23-21(26)16-25)14-20(19)29-13-5-10-24-22(27)18-6-3-2-4-7-18/h8-9,14,18H,2-7,10-13,15-16H2,1H3,(H,23,26)(H,24,27)
InChIKeyWVXGRPKBOWZCBP-UHFFFAOYSA-N
MW403.52 g/mol
LogP2.09
Rot. Bonds9

About N-[3-[2-methoxy-5-[(3-oxopiperazin-1-yl)methyl]phenoxy]propyl]cyclohexanecarboxamide

N-[3-[2-methoxy-5-[(3-oxopiperazin-1-yl)methyl]phenoxy]propyl]cyclohexanecarboxamide (PubChem CID 118756381) has the molecular formula C22H33N3O4 and a molecular weight of 403.52 g/mol. Its IUPAC name is N-[3-[2-methoxy-5-[(3-oxopiperazin-1-yl)methyl]phenoxy]propyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[3-[2-methoxy-5-[(3-oxopiperazin-1-yl)methyl]phenoxy]propyl]cyclohexanecarboxamide
PubChem CID118756381
Molecular FormulaC22H33N3O4
Molecular Weight403.52 g/mol
Exact Mass403.25
IUPAC NameN-[3-[2-methoxy-5-[(3-oxopiperazin-1-yl)methyl]phenoxy]propyl]cyclohexanecarboxamide
SMILESCOc1ccc(CN2CCNC(=O)C2)cc1OCCCNC(=O)C1CCCCC1
InChIInChI=1S/C22H33N3O4/c1-28-19-9-8-17(15-25-12-11-23-21(26)16-25)14-20(19)29-13-5-10-24-22(27)18-6-3-2-4-7-18/h8-9,14,18H,2-7,10-13,15-16H2,1H3,(H,23,26)(H,24,27)
InChIKeyWVXGRPKBOWZCBP-UHFFFAOYSA-N
XLogP2.09
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[[4-[(2S)-3-(azocan-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl]methyl]piperazin-2-one
CID 25456669
4-[[4-[(2R)-3-(azocan-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl]methyl]piperazin-2-one
CID 25456679
(4R)-N-[2-(3,4-dimethoxyphenyl)ethyl]azepane-4-carboxamide
CID 125447240
N-[3-(3,4-dimethoxyphenyl)propyl]-1-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 46765225
4-[[3-[(2R)-2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-4-methoxyphenyl]methyl]piperazin-2-one
CID 97278766
N-[2-[3-(3,4-dimethoxyphenyl)propanoylamino]ethyl]cyclohexanecarboxamide
CID 108538969
N-[(3,4-dimethoxyphenyl)methyl]azepane-4-carboxamide;hydrochloride
CID 154911557
4-[[3-[(2R)-2-hydroxy-3-[methyl(propan-2-yl)amino]propoxy]-4-methoxyphenyl]methyl]piperazin-2-one
CID 97268549
(3S)-1-[[4-(3-chloropropoxy)-3-methoxyphenyl]methyl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 100625628
N-[(3-ethoxy-4-methoxyphenyl)methyl]cyclopentanecarboxamide
CID 99133680
N-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]cyclohexanecarboxamide
CID 3901143
N-[3-[4-(morpholin-4-ylmethyl)phenoxy]propyl]cyclohexanecarboxamide
CID 29214226

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-methoxy-5-[(3-oxopiperazin-1-yl)methyl]phenoxy]propyl]cyclohexanecarboxamide?
The IUPAC name of N-[3-[2-methoxy-5-[(3-oxopiperazin-1-yl)methyl]phenoxy]propyl]cyclohexanecarboxamide (CID 118756381) is N-[3-[2-methoxy-5-[(3-oxopiperazin-1-yl)methyl]phenoxy]propyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[3-[2-methoxy-5-[(3-oxopiperazin-1-yl)methyl]phenoxy]propyl]cyclohexanecarboxamide?
The canonical SMILES for N-[3-[2-methoxy-5-[(3-oxopiperazin-1-yl)methyl]phenoxy]propyl]cyclohexanecarboxamide is COc1ccc(CN2CCNC(=O)C2)cc1OCCCNC(=O)C1CCCCC1.
What is the InChIKey of N-[3-[2-methoxy-5-[(3-oxopiperazin-1-yl)methyl]phenoxy]propyl]cyclohexanecarboxamide?
The InChIKey is WVXGRPKBOWZCBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O4/c1-28-19-9-8-17(15-25-12-11-23-21(26)16-25)14-20(19)29-13-5-10-24-22(27)18-6-3-2-4-7-18/h8-9,14,18H,2-7,10-13,15-16H2,1H3,(H,23,26)(H,24,27).
What are the key properties of N-[3-[2-methoxy-5-[(3-oxopiperazin-1-yl)methyl]phenoxy]propyl]cyclohexanecarboxamide?
N-[3-[2-methoxy-5-[(3-oxopiperazin-1-yl)methyl]phenoxy]propyl]cyclohexanecarboxamide has a molecular weight of 403.52 g/mol, XLogP of 2.09, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-methoxy-5-[(3-oxopiperazin-1-yl)methyl]phenoxy]propyl]cyclohexanecarboxamide is sourced from PubChem (CID 118756381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).