1-[2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethyl]-1-methylurea

C23H31ClN4O2 — CID 59910437

IUPAC1-[2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethyl]-1-methylurea
SMILESCN(CCOCCN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1)C(N)=O
InChIInChI=1S/C23H31ClN4O2/c1-26(23(25)29)15-17-30-18-16-27-11-13-28(14-12-27)22(19-5-3-2-4-6-19)20-7-9-21(24)10-8-20/h2-10,22H,11-18H2,1H3,(H2,25,29)/t22-/m1/s1
InChIKeyZCAZRFYXENITKV-JOCHJYFZSA-N
MW430.98 g/mol
LogP3.07
Rot. Bonds9

About 1-[2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethyl]-1-methylurea

1-[2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethyl]-1-methylurea (PubChem CID 59910437) has the molecular formula C23H31ClN4O2 and a molecular weight of 430.98 g/mol. Its IUPAC name is 1-[2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethyl]-1-methylurea.

Molecular Properties

Compound Name1-[2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethyl]-1-methylurea
PubChem CID59910437
Molecular FormulaC23H31ClN4O2
Molecular Weight430.98 g/mol
Exact Mass430.21
IUPAC Name1-[2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethyl]-1-methylurea
SMILESCN(CCOCCN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1)C(N)=O
InChIInChI=1S/C23H31ClN4O2/c1-26(23(25)29)15-17-30-18-16-27-11-13-28(14-12-27)22(19-5-3-2-4-6-19)20-7-9-21(24)10-8-20/h2-10,22H,11-18H2,1H3,(H2,25,29)/t22-/m1/s1
InChIKeyZCAZRFYXENITKV-JOCHJYFZSA-N
XLogP3.07
TPSA62.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.98
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethyl]-1-methylurea?
The IUPAC name of 1-[2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethyl]-1-methylurea (CID 59910437) is 1-[2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethyl]-1-methylurea.
What is the SMILES notation for 1-[2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethyl]-1-methylurea?
The canonical SMILES for 1-[2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethyl]-1-methylurea is CN(CCOCCN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1)C(N)=O.
What is the InChIKey of 1-[2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethyl]-1-methylurea?
The InChIKey is ZCAZRFYXENITKV-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H31ClN4O2/c1-26(23(25)29)15-17-30-18-16-27-11-13-28(14-12-27)22(19-5-3-2-4-6-19)20-7-9-21(24)10-8-20/h2-10,22H,11-18H2,1H3,(H2,25,29)/t22-/m1/s1.
What are the key properties of 1-[2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethyl]-1-methylurea?
1-[2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethyl]-1-methylurea has a molecular weight of 430.98 g/mol, XLogP of 3.07, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethyl]-1-methylurea is sourced from PubChem (CID 59910437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).