ethyl N-[4-[4-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]phenyl]but-3-ynyl]-N-hydroxycarbamate

C32H36ClN3O4 — CID 59910436

IUPACethyl N-[4-[4-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]phenyl]but-3-ynyl]-N-hydroxycarbamate
SMILESCCOC(=O)N(O)CCC#Cc1ccc(OCCN2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C32H36ClN3O4/c1-2-39-32(37)36(38)19-7-6-8-26-11-17-30(18-12-26)40-25-24-34-20-22-35(23-21-34)31(27-9-4-3-5-10-27)28-13-15-29(33)16-14-28/h3-5,9-18,31,38H,2,7,19-25H2,1H3/t31-/m1/s1
InChIKeySGDMQKSRAZTFKR-WJOKGBTCSA-N
MW562.11 g/mol
LogP5.72
Rot. Bonds10

About ethyl N-[4-[4-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]phenyl]but-3-ynyl]-N-hydroxycarbamate

ethyl N-[4-[4-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]phenyl]but-3-ynyl]-N-hydroxycarbamate (PubChem CID 59910436) has the molecular formula C32H36ClN3O4 and a molecular weight of 562.11 g/mol. Its IUPAC name is ethyl N-[4-[4-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]phenyl]but-3-ynyl]-N-hydroxycarbamate.

Molecular Properties

Compound Nameethyl N-[4-[4-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]phenyl]but-3-ynyl]-N-hydroxycarbamate
PubChem CID59910436
Molecular FormulaC32H36ClN3O4
Molecular Weight562.11 g/mol
Exact Mass561.24
IUPAC Nameethyl N-[4-[4-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]phenyl]but-3-ynyl]-N-hydroxycarbamate
SMILESCCOC(=O)N(O)CCC#Cc1ccc(OCCN2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C32H36ClN3O4/c1-2-39-32(37)36(38)19-7-6-8-26-11-17-30(18-12-26)40-25-24-34-20-22-35(23-21-34)31(27-9-4-3-5-10-27)28-13-15-29(33)16-14-28/h3-5,9-18,31,38H,2,7,19-25H2,1H3/t31-/m1/s1
InChIKeySGDMQKSRAZTFKR-WJOKGBTCSA-N
XLogP5.72
TPSA65.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.11
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-[4-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]-3-hydroxyphenyl]but-3-ynyl]-1-hydroxyurea;formaldehyde;methane
CID 158606131
N-[5-[4-[carbamoyl(hydroxy)amino]but-1-ynyl]-2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]phenyl]acetamide;methane
CID 159325351
methane;methyl 5-[4-[carbamoyl(hydroxy)amino]but-1-ynyl]-2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]benzoate
CID 159310484
(E)-3-[5-[4-[carbamoyl(hydroxy)amino]but-1-ynyl]-2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]phenyl]prop-2-enoic acid
CID 59910429
1-[3-[4-[3-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propyl]phenoxy]propyl]-1-hydroxyurea;methane
CID 161324039
[4-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]phenyl]methanol
CID 23381012
1-[4-[4-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propoxy]phenyl]butyl]-1-hydroxyurea
CID 23381045
pentakis(1-benzyl-4-chlorobenzene);ethyl N-hydroxy-N-[4-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]but-3-ynyl]carbamate;bis(1-hydroxy-1-[4-[4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]butyl]urea);bis(1-hydroxy-1-[4-[4-[2-(4-methylpiperazin-1-yl)ethoxy]-3-(trifluoromethyl)phenyl]butyl]urea);tetrahydrochloride
CID 161405409
ethyl 4-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]butanoate
CID 54551430
amino-[4-[4-[[4-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethyl]piperazin-1-yl]-phenylmethyl]phenyl]but-3-ynyl]carbamic acid
CID 91596750
1-[[4-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]prop-1-ynyl]phenyl]methyl]-1-hydroxyurea
CID 23381032
2-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethoxy]-5-[4-[carbamoyl(hydroxy)amino]but-1-ynyl]benzoic acid
CID 23381071

Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-[4-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]phenyl]but-3-ynyl]-N-hydroxycarbamate?
The IUPAC name of ethyl N-[4-[4-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]phenyl]but-3-ynyl]-N-hydroxycarbamate (CID 59910436) is ethyl N-[4-[4-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]phenyl]but-3-ynyl]-N-hydroxycarbamate.
What is the SMILES notation for ethyl N-[4-[4-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]phenyl]but-3-ynyl]-N-hydroxycarbamate?
The canonical SMILES for ethyl N-[4-[4-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]phenyl]but-3-ynyl]-N-hydroxycarbamate is CCOC(=O)N(O)CCC#Cc1ccc(OCCN2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of ethyl N-[4-[4-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]phenyl]but-3-ynyl]-N-hydroxycarbamate?
The InChIKey is SGDMQKSRAZTFKR-WJOKGBTCSA-N. The full InChI is InChI=1S/C32H36ClN3O4/c1-2-39-32(37)36(38)19-7-6-8-26-11-17-30(18-12-26)40-25-24-34-20-22-35(23-21-34)31(27-9-4-3-5-10-27)28-13-15-29(33)16-14-28/h3-5,9-18,31,38H,2,7,19-25H2,1H3/t31-/m1/s1.
What are the key properties of ethyl N-[4-[4-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]phenyl]but-3-ynyl]-N-hydroxycarbamate?
ethyl N-[4-[4-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]phenyl]but-3-ynyl]-N-hydroxycarbamate has a molecular weight of 562.11 g/mol, XLogP of 5.72, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-[4-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]phenyl]but-3-ynyl]-N-hydroxycarbamate is sourced from PubChem (CID 59910436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).