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

C27H34ClF3N6O2 — CID 178148460

IUPAC3-[(2Z)-2-amino-2-[3-[(2-chlorophenyl)methylimino]piperidin-4-ylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea;ethane
SMILESCC.[H]/N=C(\c1ccc(O)cc1)N(CCC(F)(F)F)C(=O)NC/C(N)=C1\CCNC\C1=N/Cc1ccccc1Cl
InChIInChI=1S/C25H28ClF3N6O2.C2H6/c26-20-4-2-1-3-17(20)13-33-22-15-32-11-9-19(22)21(30)14-34-24(37)35(12-10-25(27,28)29)23(31)16-5-7-18(36)8-6-16;1-2/h1-8,31-32,36H,9-15,30H2,(H,34,37);1-2H3/b21-19-,31-23+,33-22+;
InChIKeyWVCSTFWQBQWVHU-IYLMMNBNSA-N
MW567.06 g/mol
LogP5.21
Rot. Bonds7

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

3-[(2Z)-2-amino-2-[3-[(2-chlorophenyl)methylimino]piperidin-4-ylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea;ethane (PubChem CID 178148460) has the molecular formula C27H34ClF3N6O2 and a molecular weight of 567.06 g/mol. Its IUPAC name is 3-[(2Z)-2-amino-2-[3-[(2-chlorophenyl)methylimino]piperidin-4-ylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea;ethane.

Molecular Properties

Compound Name3-[(2Z)-2-amino-2-[3-[(2-chlorophenyl)methylimino]piperidin-4-ylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea;ethane
PubChem CID178148460
Molecular FormulaC27H34ClF3N6O2
Molecular Weight567.06 g/mol
Exact Mass566.24
IUPAC Name3-[(2Z)-2-amino-2-[3-[(2-chlorophenyl)methylimino]piperidin-4-ylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea;ethane
SMILESCC.[H]/N=C(\c1ccc(O)cc1)N(CCC(F)(F)F)C(=O)NC/C(N)=C1\CCNC\C1=N/Cc1ccccc1Cl
InChIInChI=1S/C25H28ClF3N6O2.C2H6/c26-20-4-2-1-3-17(20)13-33-22-15-32-11-9-19(22)21(30)14-34-24(37)35(12-10-25(27,28)29)23(31)16-5-7-18(36)8-6-16;1-2/h1-8,31-32,36H,9-15,30H2,(H,34,37);1-2H3/b21-19-,31-23+,33-22+;
InChIKeyWVCSTFWQBQWVHU-IYLMMNBNSA-N
XLogP5.21
TPSA126.83 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.06
LogP ≤ 55.21
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-[3-[(2-chlorophenyl)methylimino]piperidin-4-ylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea;ethane?
The IUPAC name of 3-[(2Z)-2-amino-2-[3-[(2-chlorophenyl)methylimino]piperidin-4-ylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea;ethane (CID 178148460) is 3-[(2Z)-2-amino-2-[3-[(2-chlorophenyl)methylimino]piperidin-4-ylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea;ethane.
What is the SMILES notation for 3-[(2Z)-2-amino-2-[3-[(2-chlorophenyl)methylimino]piperidin-4-ylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea;ethane?
The canonical SMILES for 3-[(2Z)-2-amino-2-[3-[(2-chlorophenyl)methylimino]piperidin-4-ylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea;ethane is CC.[H]/N=C(\c1ccc(O)cc1)N(CCC(F)(F)F)C(=O)NC/C(N)=C1\CCNC\C1=N/Cc1ccccc1Cl.
What is the InChIKey of 3-[(2Z)-2-amino-2-[3-[(2-chlorophenyl)methylimino]piperidin-4-ylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea;ethane?
The InChIKey is WVCSTFWQBQWVHU-IYLMMNBNSA-N. The full InChI is InChI=1S/C25H28ClF3N6O2.C2H6/c26-20-4-2-1-3-17(20)13-33-22-15-32-11-9-19(22)21(30)14-34-24(37)35(12-10-25(27,28)29)23(31)16-5-7-18(36)8-6-16;1-2/h1-8,31-32,36H,9-15,30H2,(H,34,37);1-2H3/b21-19-,31-23+,33-22+;.
What are the key properties of 3-[(2Z)-2-amino-2-[3-[(2-chlorophenyl)methylimino]piperidin-4-ylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea;ethane?
3-[(2Z)-2-amino-2-[3-[(2-chlorophenyl)methylimino]piperidin-4-ylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea;ethane has a molecular weight of 567.06 g/mol, XLogP of 5.21, 7 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-[3-[(2-chlorophenyl)methylimino]piperidin-4-ylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea;ethane is sourced from PubChem (CID 178148460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).