ethyl N-[4-[2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]carbamate

C23H31N3O5 — CID 102504728

IUPACethyl N-[4-[2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(OCC(O)CN2CCN(c3ccc(OC)cc3)CC2)cc1
InChIInChI=1S/C23H31N3O5/c1-3-30-23(28)24-18-4-8-22(9-5-18)31-17-20(27)16-25-12-14-26(15-13-25)19-6-10-21(29-2)11-7-19/h4-11,20,27H,3,12-17H2,1-2H3,(H,24,28)
InChIKeyABVCPOQVLMJESQ-UHFFFAOYSA-N
MW429.52 g/mol
LogP2.83
Rot. Bonds9

About ethyl N-[4-[2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]carbamate

ethyl N-[4-[2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]carbamate (PubChem CID 102504728) has the molecular formula C23H31N3O5 and a molecular weight of 429.52 g/mol. Its IUPAC name is ethyl N-[4-[2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-[2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]carbamate
PubChem CID102504728
Molecular FormulaC23H31N3O5
Molecular Weight429.52 g/mol
Exact Mass429.23
IUPAC Nameethyl N-[4-[2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(OCC(O)CN2CCN(c3ccc(OC)cc3)CC2)cc1
InChIInChI=1S/C23H31N3O5/c1-3-30-23(28)24-18-4-8-22(9-5-18)31-17-20(27)16-25-12-14-26(15-13-25)19-6-10-21(29-2)11-7-19/h4-11,20,27H,3,12-17H2,1-2H3,(H,24,28)
InChIKeyABVCPOQVLMJESQ-UHFFFAOYSA-N
XLogP2.83
TPSA83.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(4-methylphenoxy)propan-2-ol
CID 8669631
4-[(2R)-2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]benzohydrazide
CID 39899728
[3-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxypropyl] N-(4-propoxyphenyl)carbamate
CID 86577810
[4-[2-hydroxy-3-[4-(4-hydroxyphenyl)piperazin-1-yl]propoxy]phenyl]urea
CID 67249537
ethyl 4-[(2S)-3-(4-acetamidophenoxy)-2-hydroxypropyl]piperazine-1-carboxylate
CID 7126214
N-[4-[3-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]acetamide
CID 2962059
methyl N-[4-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]carbamate
CID 102504727
ethyl 4-[3-(4-acetamidophenoxy)-2-hydroxypropyl]piperazine-1-carboxylate;hydrochloride
CID 44891568
ethyl 4-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]benzoate
CID 46664174
[4-[3-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]urea
CID 67250924
1-[4-[(2R)-2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-2-phenylethanone
CID 92856641
(2S)-1-(3,5-dimethylphenoxy)-3-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]propan-2-ol
CID 97003615

Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-[2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]carbamate?
The IUPAC name of ethyl N-[4-[2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]carbamate (CID 102504728) is ethyl N-[4-[2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]carbamate.
What is the SMILES notation for ethyl N-[4-[2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]carbamate?
The canonical SMILES for ethyl N-[4-[2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]carbamate is CCOC(=O)Nc1ccc(OCC(O)CN2CCN(c3ccc(OC)cc3)CC2)cc1.
What is the InChIKey of ethyl N-[4-[2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]carbamate?
The InChIKey is ABVCPOQVLMJESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O5/c1-3-30-23(28)24-18-4-8-22(9-5-18)31-17-20(27)16-25-12-14-26(15-13-25)19-6-10-21(29-2)11-7-19/h4-11,20,27H,3,12-17H2,1-2H3,(H,24,28).
What are the key properties of ethyl N-[4-[2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]carbamate?
ethyl N-[4-[2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]carbamate has a molecular weight of 429.52 g/mol, XLogP of 2.83, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-[2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]carbamate is sourced from PubChem (CID 102504728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).