1-amino-3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]urea

C18H23N5O2 — CID 820816

IUPAC1-amino-3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]urea
SMILESCOc1ccc(N2CCN(c3ccc(NC(=O)NN)cc3)CC2)cc1
InChIInChI=1S/C18H23N5O2/c1-25-17-8-6-16(7-9-17)23-12-10-22(11-13-23)15-4-2-14(3-5-15)20-18(24)21-19/h2-9H,10-13,19H2,1H3,(H2,20,21,24)
InChIKeySJJKOFVYSSHYQQ-UHFFFAOYSA-N
MW341.42 g/mol
LogP2.02
Rot. Bonds4

About 1-amino-3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]urea

1-amino-3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]urea (PubChem CID 820816) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is 1-amino-3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]urea.

Molecular Properties

Compound Name1-amino-3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]urea
PubChem CID820816
Molecular FormulaC18H23N5O2
Molecular Weight341.42 g/mol
Exact Mass341.19
IUPAC Name1-amino-3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]urea
SMILESCOc1ccc(N2CCN(c3ccc(NC(=O)NN)cc3)CC2)cc1
InChIInChI=1S/C18H23N5O2/c1-25-17-8-6-16(7-9-17)23-12-10-22(11-13-23)15-4-2-14(3-5-15)20-18(24)21-19/h2-9H,10-13,19H2,1H3,(H2,20,21,24)
InChIKeySJJKOFVYSSHYQQ-UHFFFAOYSA-N
XLogP2.02
TPSA82.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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-amino-3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]urea?
The IUPAC name of 1-amino-3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]urea (CID 820816) is 1-amino-3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]urea.
What is the SMILES notation for 1-amino-3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]urea?
The canonical SMILES for 1-amino-3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]urea is COc1ccc(N2CCN(c3ccc(NC(=O)NN)cc3)CC2)cc1.
What is the InChIKey of 1-amino-3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]urea?
The InChIKey is SJJKOFVYSSHYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2/c1-25-17-8-6-16(7-9-17)23-12-10-22(11-13-23)15-4-2-14(3-5-15)20-18(24)21-19/h2-9H,10-13,19H2,1H3,(H2,20,21,24).
What are the key properties of 1-amino-3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]urea?
1-amino-3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]urea has a molecular weight of 341.42 g/mol, XLogP of 2.02, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]urea is sourced from PubChem (CID 820816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).