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

C27H32ClF3N6O2 — CID 178148833

IUPAC3-[(2Z)-2-amino-2-[2-[(2-chlorophenyl)methylimino]-4-(methylamino)cyclohexylidene]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\CCC(NC)C\C1=N/Cc1ccccc1Cl
InChIInChI=1S/C27H32ClF3N6O2/c1-34-19-8-11-21(24(14-19)35-15-18-4-2-3-5-22(18)28)23(32)16-36-26(39)37(13-12-27(29,30)31)25(33)17-6-9-20(38)10-7-17/h2-7,9-10,19,33-34,38H,8,11-16,32H2,1H3,(H,36,39)/b23-21-,33-25+,35-24+
InChIKeyXEKJJEQIKZUKIL-ULRGGKSWSA-N
MW565.04 g/mol
LogP4.96
Rot. Bonds8

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

3-[(2Z)-2-amino-2-[2-[(2-chlorophenyl)methylimino]-4-(methylamino)cyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea (PubChem CID 178148833) has the molecular formula C27H32ClF3N6O2 and a molecular weight of 565.04 g/mol. Its IUPAC name is 3-[(2Z)-2-amino-2-[2-[(2-chlorophenyl)methylimino]-4-(methylamino)cyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea.

Molecular Properties

Compound Name3-[(2Z)-2-amino-2-[2-[(2-chlorophenyl)methylimino]-4-(methylamino)cyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea
PubChem CID178148833
Molecular FormulaC27H32ClF3N6O2
Molecular Weight565.04 g/mol
Exact Mass564.22
IUPAC Name3-[(2Z)-2-amino-2-[2-[(2-chlorophenyl)methylimino]-4-(methylamino)cyclohexylidene]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\CCC(NC)C\C1=N/Cc1ccccc1Cl
InChIInChI=1S/C27H32ClF3N6O2/c1-34-19-8-11-21(24(14-19)35-15-18-4-2-3-5-22(18)28)23(32)16-36-26(39)37(13-12-27(29,30)31)25(33)17-6-9-20(38)10-7-17/h2-7,9-10,19,33-34,38H,8,11-16,32H2,1H3,(H,36,39)/b23-21-,33-25+,35-24+
InChIKeyXEKJJEQIKZUKIL-ULRGGKSWSA-N
XLogP4.96
TPSA126.83 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.04
LogP ≤ 54.96
H-Bond Donors ≤ 55
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-[2-[(2-chlorophenyl)methylimino]-4-(methylamino)cyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea?
The IUPAC name of 3-[(2Z)-2-amino-2-[2-[(2-chlorophenyl)methylimino]-4-(methylamino)cyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea (CID 178148833) is 3-[(2Z)-2-amino-2-[2-[(2-chlorophenyl)methylimino]-4-(methylamino)cyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea.
What is the SMILES notation for 3-[(2Z)-2-amino-2-[2-[(2-chlorophenyl)methylimino]-4-(methylamino)cyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea?
The canonical SMILES for 3-[(2Z)-2-amino-2-[2-[(2-chlorophenyl)methylimino]-4-(methylamino)cyclohexylidene]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\CCC(NC)C\C1=N/Cc1ccccc1Cl.
What is the InChIKey of 3-[(2Z)-2-amino-2-[2-[(2-chlorophenyl)methylimino]-4-(methylamino)cyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea?
The InChIKey is XEKJJEQIKZUKIL-ULRGGKSWSA-N. The full InChI is InChI=1S/C27H32ClF3N6O2/c1-34-19-8-11-21(24(14-19)35-15-18-4-2-3-5-22(18)28)23(32)16-36-26(39)37(13-12-27(29,30)31)25(33)17-6-9-20(38)10-7-17/h2-7,9-10,19,33-34,38H,8,11-16,32H2,1H3,(H,36,39)/b23-21-,33-25+,35-24+.
What are the key properties of 3-[(2Z)-2-amino-2-[2-[(2-chlorophenyl)methylimino]-4-(methylamino)cyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea?
3-[(2Z)-2-amino-2-[2-[(2-chlorophenyl)methylimino]-4-(methylamino)cyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea has a molecular weight of 565.04 g/mol, XLogP of 4.96, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2Z)-2-amino-2-[2-[(2-chlorophenyl)methylimino]-4-(methylamino)cyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea is sourced from PubChem (CID 178148833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).