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

C22H25ClN4O2 — CID 23381050

IUPAC1-[4-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]but-2-ynyl]-1-hydroxyurea
SMILESNC(=O)N(O)CC#CCN1CCN(C(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)
InChIKeyLEOWWZOLOPEGBZ-UHFFFAOYSA-N
MW412.92 g/mol
LogP2.82
Rot. Bonds5

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

1-[4-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]but-2-ynyl]-1-hydroxyurea (PubChem CID 23381050) has the molecular formula C22H25ClN4O2 and a molecular weight of 412.92 g/mol. Its IUPAC name is 1-[4-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]but-2-ynyl]-1-hydroxyurea.

Molecular Properties

Compound Name1-[4-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]but-2-ynyl]-1-hydroxyurea
PubChem CID23381050
Molecular FormulaC22H25ClN4O2
Molecular Weight412.92 g/mol
Exact Mass412.17
IUPAC Name1-[4-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]but-2-ynyl]-1-hydroxyurea
SMILESNC(=O)N(O)CC#CCN1CCN(C(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)
InChIKeyLEOWWZOLOPEGBZ-UHFFFAOYSA-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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Related Compounds

1-[[4-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]prop-1-ynyl]phenyl]methyl]-1-hydroxyurea
CID 23381032
2-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]acetamide
CID 92573658
1-[4-[4-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propoxy]phenyl]butyl]-1-hydroxyurea
CID 23381045
1-[3-[4-[3-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propyl]phenoxy]propyl]-1-hydroxyurea;methane
CID 161324039
1-(2-chloroethyl)-4-[(4-chlorophenyl)-phenylmethyl]piperazine
CID 19922955
2-[2-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetamide;2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetamide
CID 121489204
1-[(R)-(4-chlorophenyl)-phenylmethyl]-4-propylpiperazine;1-[(4-chlorophenyl)-phenylmethyl]-4-propylpiperazine;ethane
CID 144798702
2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetamide;dihydrochloride
CID 175673427
5-[4-[carbamoyl(hydroxy)amino]butyl]-2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]benzoic acid
CID 59910420
2-[[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methoxy]acetic acid
CID 169450832
3-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propan-1-amine
CID 174296137
1-[4-[4-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]-3-hydroxyphenyl]but-3-ynyl]-1-hydroxyurea;formaldehyde;methane
CID 158606131

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]but-2-ynyl]-1-hydroxyurea?
The IUPAC name of 1-[4-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]but-2-ynyl]-1-hydroxyurea (CID 23381050) is 1-[4-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]but-2-ynyl]-1-hydroxyurea.
What is the SMILES notation for 1-[4-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]but-2-ynyl]-1-hydroxyurea?
The canonical SMILES for 1-[4-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]but-2-ynyl]-1-hydroxyurea is NC(=O)N(O)CC#CCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[4-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]but-2-ynyl]-1-hydroxyurea?
The InChIKey is LEOWWZOLOPEGBZ-UHFFFAOYSA-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).
What are the key properties of 1-[4-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]but-2-ynyl]-1-hydroxyurea?
1-[4-[4-[(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-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]but-2-ynyl]-1-hydroxyurea is sourced from PubChem (CID 23381050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).