1-[2-[2-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethyl]-1-hydroxyurea

C22H29ClN4O3 — CID 59910431

IUPAC1-[2-[2-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethyl]-1-hydroxyurea
SMILESNC(=O)N(O)CCOCCN1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H29ClN4O3/c23-20-8-6-19(7-9-20)21(18-4-2-1-3-5-18)26-12-10-25(11-13-26)14-16-30-17-15-27(29)22(24)28/h1-9,21,29H,10-17H2,(H2,24,28)/t21-/m0/s1
InChIKeyJTEQLKBXBDORGN-NRFANRHFSA-N
MW432.95 g/mol
LogP2.83
Rot. Bonds9

About 1-[2-[2-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethyl]-1-hydroxyurea

1-[2-[2-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethyl]-1-hydroxyurea (PubChem CID 59910431) has the molecular formula C22H29ClN4O3 and a molecular weight of 432.95 g/mol. Its IUPAC name is 1-[2-[2-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethyl]-1-hydroxyurea.

Molecular Properties

Compound Name1-[2-[2-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethyl]-1-hydroxyurea
PubChem CID59910431
Molecular FormulaC22H29ClN4O3
Molecular Weight432.95 g/mol
Exact Mass432.19
IUPAC Name1-[2-[2-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethyl]-1-hydroxyurea
SMILESNC(=O)N(O)CCOCCN1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H29ClN4O3/c23-20-8-6-19(7-9-20)21(18-4-2-1-3-5-18)26-12-10-25(11-13-26)14-16-30-17-15-27(29)22(24)28/h1-9,21,29H,10-17H2,(H2,24,28)/t21-/m0/s1
InChIKeyJTEQLKBXBDORGN-NRFANRHFSA-N
XLogP2.83
TPSA82.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.95
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethyl]-1-hydroxyurea?
The IUPAC name of 1-[2-[2-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethyl]-1-hydroxyurea (CID 59910431) is 1-[2-[2-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethyl]-1-hydroxyurea.
What is the SMILES notation for 1-[2-[2-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethyl]-1-hydroxyurea?
The canonical SMILES for 1-[2-[2-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethyl]-1-hydroxyurea is NC(=O)N(O)CCOCCN1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[2-[2-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethyl]-1-hydroxyurea?
The InChIKey is JTEQLKBXBDORGN-NRFANRHFSA-N. The full InChI is InChI=1S/C22H29ClN4O3/c23-20-8-6-19(7-9-20)21(18-4-2-1-3-5-18)26-12-10-25(11-13-26)14-16-30-17-15-27(29)22(24)28/h1-9,21,29H,10-17H2,(H2,24,28)/t21-/m0/s1.
What are the key properties of 1-[2-[2-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethyl]-1-hydroxyurea?
1-[2-[2-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethyl]-1-hydroxyurea has a molecular weight of 432.95 g/mol, XLogP of 2.83, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethyl]-1-hydroxyurea is sourced from PubChem (CID 59910431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).