1-[4-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]but-2-ynyl]-1-hydroxyurea

C22H25ClN4O2 — CID 59910433

IUPAC1-[4-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]but-2-ynyl]-1-hydroxyurea
SMILESNC(=O)N(O)CC#CCN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H25ClN4O2/c23-20-10-8-19(9-11-20)21(18-6-2-1-3-7-18)26-16-14-25(15-17-26)12-4-5-13-27(29)22(24)28/h1-3,6-11,21,29H,12-17H2,(H2,24,28)/t21-/m1/s1
InChIKeyLEOWWZOLOPEGBZ-OAQYLSRUSA-N
MW412.92 g/mol
LogP2.82
Rot. Bonds5

About 1-[4-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]but-2-ynyl]-1-hydroxyurea

1-[4-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]but-2-ynyl]-1-hydroxyurea (PubChem CID 59910433) has the molecular formula C22H25ClN4O2 and a molecular weight of 412.92 g/mol. Its IUPAC name is 1-[4-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]but-2-ynyl]-1-hydroxyurea.

Molecular Properties

Compound Name1-[4-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]but-2-ynyl]-1-hydroxyurea
PubChem CID59910433
Molecular FormulaC22H25ClN4O2
Molecular Weight412.92 g/mol
Exact Mass412.17
IUPAC Name1-[4-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]but-2-ynyl]-1-hydroxyurea
SMILESNC(=O)N(O)CC#CCN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H25ClN4O2/c23-20-10-8-19(9-11-20)21(18-6-2-1-3-7-18)26-16-14-25(15-17-26)12-4-5-13-27(29)22(24)28/h1-3,6-11,21,29H,12-17H2,(H2,24,28)/t21-/m1/s1
InChIKeyLEOWWZOLOPEGBZ-OAQYLSRUSA-N
XLogP2.82
TPSA73.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.92
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]but-2-ynyl]-1-hydroxyurea?
The IUPAC name of 1-[4-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]but-2-ynyl]-1-hydroxyurea (CID 59910433) is 1-[4-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]but-2-ynyl]-1-hydroxyurea.
What is the SMILES notation for 1-[4-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]but-2-ynyl]-1-hydroxyurea?
The canonical SMILES for 1-[4-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]but-2-ynyl]-1-hydroxyurea is NC(=O)N(O)CC#CCN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[4-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]but-2-ynyl]-1-hydroxyurea?
The InChIKey is LEOWWZOLOPEGBZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H25ClN4O2/c23-20-10-8-19(9-11-20)21(18-6-2-1-3-7-18)26-16-14-25(15-17-26)12-4-5-13-27(29)22(24)28/h1-3,6-11,21,29H,12-17H2,(H2,24,28)/t21-/m1/s1.
What are the key properties of 1-[4-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]but-2-ynyl]-1-hydroxyurea?
1-[4-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]but-2-ynyl]-1-hydroxyurea has a molecular weight of 412.92 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]but-2-ynyl]-1-hydroxyurea is sourced from PubChem (CID 59910433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).