1-[4-[5-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]oxolan-2-yl]but-3-ynyl]-1-hydroxyurea

C27H33ClN4O3 — CID 23381053

IUPAC1-[4-[5-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]oxolan-2-yl]but-3-ynyl]-1-hydroxyurea
SMILESNC(=O)N(O)CCC#CC1CCC(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)O1
InChIInChI=1S/C27H33ClN4O3/c28-23-11-9-22(10-12-23)26(21-6-2-1-3-7-21)31-18-16-30(17-19-31)20-25-14-13-24(35-25)8-4-5-15-32(34)27(29)33/h1-3,6-7,9-12,24-26,34H,5,13-20H2,(H2,29,33)
InChIKeyZBUWQTCXTJMDCD-UHFFFAOYSA-N
MW497.04 g/mol
LogP3.76
Rot. Bonds7

About 1-[4-[5-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]oxolan-2-yl]but-3-ynyl]-1-hydroxyurea

1-[4-[5-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]oxolan-2-yl]but-3-ynyl]-1-hydroxyurea (PubChem CID 23381053) has the molecular formula C27H33ClN4O3 and a molecular weight of 497.04 g/mol. Its IUPAC name is 1-[4-[5-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]oxolan-2-yl]but-3-ynyl]-1-hydroxyurea.

Molecular Properties

Compound Name1-[4-[5-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]oxolan-2-yl]but-3-ynyl]-1-hydroxyurea
PubChem CID23381053
Molecular FormulaC27H33ClN4O3
Molecular Weight497.04 g/mol
Exact Mass496.22
IUPAC Name1-[4-[5-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]oxolan-2-yl]but-3-ynyl]-1-hydroxyurea
SMILESNC(=O)N(O)CCC#CC1CCC(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)O1
InChIInChI=1S/C27H33ClN4O3/c28-23-11-9-22(10-12-23)26(21-6-2-1-3-7-21)31-18-16-30(17-19-31)20-25-14-13-24(35-25)8-4-5-15-32(34)27(29)33/h1-3,6-7,9-12,24-26,34H,5,13-20H2,(H2,29,33)
InChIKeyZBUWQTCXTJMDCD-UHFFFAOYSA-N
XLogP3.76
TPSA82.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.04
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

[4-((2S,5S)-5-{4-[(R)-(4-Chloro-phenyl)-phenyl-methyl]-piperazin-1-ylmethyl}-tetrahydro-furan-2-yl)-but-3-ynyl]-N-hydroxyurea
CID 9870460
[4-((2S,5S)-5-{4-[Bis-(4-fluoro-phenyl)-methyl]-piperazin-1-ylmethyl}-tetrahydro-furan-2-yl)-but-3-ynyl]-N-hydroxyurea
CID 44312568
[4-((2R,5R)-5-{4-[(R)-(4-Chloro-phenyl)-phenyl-methyl]-piperazin-1-ylmethyl}-tetrahydro-furan-2-yl)-but-3-ynyl]-N-hydroxyurea
CID 44312748
1-[4-[5-[[4-[Bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]oxolan-2-yl]but-3-ynyl]-1-hydroxyurea
CID 23381054
1-[2-[2-[4-[(4-Chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethyl]-1-hydroxyurea
CID 23381021
1-[2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethyl]-1-hydroxyurea
CID 59910430
1-[2-[2-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethyl]-1-hydroxyurea
CID 59910431
1-[4-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]but-2-ynyl]-1-hydroxyurea
CID 59910433
1-[2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethyl]-1-methylurea
CID 59910437
N-[4-[(2R)-5-[[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]oxolan-2-yl]but-3-ynylamino]hydroxylamine
CID 69797558
N-[4-[(2S,5S)-5-[[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]oxolan-2-yl]but-3-ynylamino]hydroxylamine
CID 69830560
1-[4-[(2R)-5-[[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]oxolan-2-yl]but-3-ynyl]-1-hydroxyurea
CID 91187703

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]oxolan-2-yl]but-3-ynyl]-1-hydroxyurea?
The IUPAC name of 1-[4-[5-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]oxolan-2-yl]but-3-ynyl]-1-hydroxyurea (CID 23381053) is 1-[4-[5-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]oxolan-2-yl]but-3-ynyl]-1-hydroxyurea.
What is the SMILES notation for 1-[4-[5-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]oxolan-2-yl]but-3-ynyl]-1-hydroxyurea?
The canonical SMILES for 1-[4-[5-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]oxolan-2-yl]but-3-ynyl]-1-hydroxyurea is NC(=O)N(O)CCC#CC1CCC(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)O1.
What is the InChIKey of 1-[4-[5-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]oxolan-2-yl]but-3-ynyl]-1-hydroxyurea?
The InChIKey is ZBUWQTCXTJMDCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN4O3/c28-23-11-9-22(10-12-23)26(21-6-2-1-3-7-21)31-18-16-30(17-19-31)20-25-14-13-24(35-25)8-4-5-15-32(34)27(29)33/h1-3,6-7,9-12,24-26,34H,5,13-20H2,(H2,29,33).
What are the key properties of 1-[4-[5-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]oxolan-2-yl]but-3-ynyl]-1-hydroxyurea?
1-[4-[5-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]oxolan-2-yl]but-3-ynyl]-1-hydroxyurea has a molecular weight of 497.04 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]oxolan-2-yl]but-3-ynyl]-1-hydroxyurea is sourced from PubChem (CID 23381053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).