butyl N-[4-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]carbamate

C31H39N3O4 — CID 10392895

IUPACbutyl N-[4-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]carbamate
SMILESCCCCOC(=O)Nc1ccc(OCC(O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C31H39N3O4/c1-2-3-22-37-31(36)32-27-14-16-29(17-15-27)38-24-28(35)23-33-18-20-34(21-19-33)30(25-10-6-4-7-11-25)26-12-8-5-9-13-26/h4-17,28,30,35H,2-3,18-24H2,1H3,(H,32,36)
InChIKeyWQRKOOAVGAEFBE-UHFFFAOYSA-N
MW517.67 g/mol
LogP5.18
Rot. Bonds12

About butyl N-[4-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]carbamate

butyl N-[4-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]carbamate (PubChem CID 10392895) has the molecular formula C31H39N3O4 and a molecular weight of 517.67 g/mol. Its IUPAC name is butyl N-[4-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]carbamate.

Molecular Properties

Compound Namebutyl N-[4-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]carbamate
PubChem CID10392895
Molecular FormulaC31H39N3O4
Molecular Weight517.67 g/mol
Exact Mass517.29
IUPAC Namebutyl N-[4-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]carbamate
SMILESCCCCOC(=O)Nc1ccc(OCC(O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C31H39N3O4/c1-2-3-22-37-31(36)32-27-14-16-29(17-15-27)38-24-28(35)23-33-18-20-34(21-19-33)30(25-10-6-4-7-11-25)26-12-8-5-9-13-26/h4-17,28,30,35H,2-3,18-24H2,1H3,(H,32,36)
InChIKeyWQRKOOAVGAEFBE-UHFFFAOYSA-N
XLogP5.18
TPSA74.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.67
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(4-propan-2-ylphenoxy)propan-2-ol
CID 34065755
(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(4-tert-butylphenoxy)propan-2-ol
CID 34065761
2-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]-N-(4-methylphenyl)benzamide
CID 72705144
ethyl N-[4-[2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]carbamate
CID 102504728
(2-hydroxy-3-piperidin-1-ylpropyl) N-(3-butoxyphenyl)carbamate;hydrochloride
CID 24836360
ethyl 4-[(2S)-3-(4-acetamidophenoxy)-2-hydroxypropyl]piperazine-1-carboxylate
CID 7126214
4-[(4-butoxyphenyl)carbamoyloxy]butyl N-(4-butoxyphenyl)carbamate
CID 122381911
3-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]-N-phenylpropanamide
CID 56976603
methyl N-[4-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]carbamate
CID 102504727
[3-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxypropyl] N-(4-propoxyphenyl)carbamate
CID 86577810
ethyl 4-[3-(4-acetamidophenoxy)-2-hydroxypropyl]piperazine-1-carboxylate;hydrochloride
CID 44891568
bis[(2R)-3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropyl] decanedioate
CID 99687826

Frequently Asked Questions

What is the IUPAC name of butyl N-[4-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]carbamate?
The IUPAC name of butyl N-[4-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]carbamate (CID 10392895) is butyl N-[4-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]carbamate.
What is the SMILES notation for butyl N-[4-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]carbamate?
The canonical SMILES for butyl N-[4-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]carbamate is CCCCOC(=O)Nc1ccc(OCC(O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1.
What is the InChIKey of butyl N-[4-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]carbamate?
The InChIKey is WQRKOOAVGAEFBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O4/c1-2-3-22-37-31(36)32-27-14-16-29(17-15-27)38-24-28(35)23-33-18-20-34(21-19-33)30(25-10-6-4-7-11-25)26-12-8-5-9-13-26/h4-17,28,30,35H,2-3,18-24H2,1H3,(H,32,36).
What are the key properties of butyl N-[4-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]carbamate?
butyl N-[4-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]carbamate has a molecular weight of 517.67 g/mol, XLogP of 5.18, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[4-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]carbamate is sourced from PubChem (CID 10392895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).