3-[(2Z)-2-amino-2-[3-[(2-chlorophenyl)methylimino]-1-methylpiperidin-4-ylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea

C26H30ClF3N6O2 — CID 178148595

IUPAC3-[(2Z)-2-amino-2-[3-[(2-chlorophenyl)methylimino]-1-methylpiperidin-4-ylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea
SMILES[H]/N=C(\c1ccc(O)cc1)N(CCC(F)(F)F)C(=O)NC/C(N)=C1\CCN(C)C\C1=N/Cc1ccccc1Cl
InChIInChI=1S/C26H30ClF3N6O2/c1-35-12-10-20(23(16-35)33-14-18-4-2-3-5-21(18)27)22(31)15-34-25(38)36(13-11-26(28,29)30)24(32)17-6-8-19(37)9-7-17/h2-9,32,37H,10-16,31H2,1H3,(H,34,38)/b22-20-,32-24+,33-23+
InChIKeyASXZUMCFUZFQSV-BCYSOYJXSA-N
MW551.01 g/mol
LogP4.52
Rot. Bonds7

About 3-[(2Z)-2-amino-2-[3-[(2-chlorophenyl)methylimino]-1-methylpiperidin-4-ylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea

3-[(2Z)-2-amino-2-[3-[(2-chlorophenyl)methylimino]-1-methylpiperidin-4-ylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea (PubChem CID 178148595) has the molecular formula C26H30ClF3N6O2 and a molecular weight of 551.01 g/mol. Its IUPAC name is 3-[(2Z)-2-amino-2-[3-[(2-chlorophenyl)methylimino]-1-methylpiperidin-4-ylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea.

Molecular Properties

Compound Name3-[(2Z)-2-amino-2-[3-[(2-chlorophenyl)methylimino]-1-methylpiperidin-4-ylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea
PubChem CID178148595
Molecular FormulaC26H30ClF3N6O2
Molecular Weight551.01 g/mol
Exact Mass550.21
IUPAC Name3-[(2Z)-2-amino-2-[3-[(2-chlorophenyl)methylimino]-1-methylpiperidin-4-ylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea
SMILES[H]/N=C(\c1ccc(O)cc1)N(CCC(F)(F)F)C(=O)NC/C(N)=C1\CCN(C)C\C1=N/Cc1ccccc1Cl
InChIInChI=1S/C26H30ClF3N6O2/c1-35-12-10-20(23(16-35)33-14-18-4-2-3-5-21(18)27)22(31)15-34-25(38)36(13-11-26(28,29)30)24(32)17-6-8-19(37)9-7-17/h2-9,32,37H,10-16,31H2,1H3,(H,34,38)/b22-20-,32-24+,33-23+
InChIKeyASXZUMCFUZFQSV-BCYSOYJXSA-N
XLogP4.52
TPSA118.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.01
LogP ≤ 54.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2Z)-2-amino-2-[3-[(2-chlorophenyl)methylimino]-1-methylpiperidin-4-ylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea?
The IUPAC name of 3-[(2Z)-2-amino-2-[3-[(2-chlorophenyl)methylimino]-1-methylpiperidin-4-ylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea (CID 178148595) is 3-[(2Z)-2-amino-2-[3-[(2-chlorophenyl)methylimino]-1-methylpiperidin-4-ylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea.
What is the SMILES notation for 3-[(2Z)-2-amino-2-[3-[(2-chlorophenyl)methylimino]-1-methylpiperidin-4-ylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea?
The canonical SMILES for 3-[(2Z)-2-amino-2-[3-[(2-chlorophenyl)methylimino]-1-methylpiperidin-4-ylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea is [H]/N=C(\c1ccc(O)cc1)N(CCC(F)(F)F)C(=O)NC/C(N)=C1\CCN(C)C\C1=N/Cc1ccccc1Cl.
What is the InChIKey of 3-[(2Z)-2-amino-2-[3-[(2-chlorophenyl)methylimino]-1-methylpiperidin-4-ylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea?
The InChIKey is ASXZUMCFUZFQSV-BCYSOYJXSA-N. The full InChI is InChI=1S/C26H30ClF3N6O2/c1-35-12-10-20(23(16-35)33-14-18-4-2-3-5-21(18)27)22(31)15-34-25(38)36(13-11-26(28,29)30)24(32)17-6-8-19(37)9-7-17/h2-9,32,37H,10-16,31H2,1H3,(H,34,38)/b22-20-,32-24+,33-23+.
What are the key properties of 3-[(2Z)-2-amino-2-[3-[(2-chlorophenyl)methylimino]-1-methylpiperidin-4-ylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea?
3-[(2Z)-2-amino-2-[3-[(2-chlorophenyl)methylimino]-1-methylpiperidin-4-ylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea has a molecular weight of 551.01 g/mol, XLogP of 4.52, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2Z)-2-amino-2-[3-[(2-chlorophenyl)methylimino]-1-methylpiperidin-4-ylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea is sourced from PubChem (CID 178148595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).