3-[2-[5-[(2-chlorophenyl)methylamino]-1-methyl-3,6-dihydro-2H-pyridin-4-yl]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea;methanimine

C27H34ClF3N6O2 — CID 178148572

IUPAC3-[2-[5-[(2-chlorophenyl)methylamino]-1-methyl-3,6-dihydro-2H-pyridin-4-yl]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea;methanimine
SMILES[H]/N=C(\c1ccc(O)cc1)N(CCC(F)(F)F)C(=O)NCCC1=C(NCc2ccccc2Cl)CN(C)CC1.[H]N=C
InChIInChI=1S/C26H31ClF3N5O2.CH3N/c1-34-14-11-18(23(17-34)33-16-20-4-2-3-5-22(20)27)10-13-32-25(37)35(15-12-26(28,29)30)24(31)19-6-8-21(36)9-7-19;1-2/h2-9,31,33,36H,10-17H2,1H3,(H,32,37);2H,1H2/b31-24+;
InChIKeyXLNCVZPZGCNWNE-HRTMWWCNSA-N
MW567.06 g/mol
LogP5.37
Rot. Bonds9

About 3-[2-[5-[(2-chlorophenyl)methylamino]-1-methyl-3,6-dihydro-2H-pyridin-4-yl]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea;methanimine

3-[2-[5-[(2-chlorophenyl)methylamino]-1-methyl-3,6-dihydro-2H-pyridin-4-yl]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea;methanimine (PubChem CID 178148572) has the molecular formula C27H34ClF3N6O2 and a molecular weight of 567.06 g/mol. Its IUPAC name is 3-[2-[5-[(2-chlorophenyl)methylamino]-1-methyl-3,6-dihydro-2H-pyridin-4-yl]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea;methanimine.

Molecular Properties

Compound Name3-[2-[5-[(2-chlorophenyl)methylamino]-1-methyl-3,6-dihydro-2H-pyridin-4-yl]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea;methanimine
PubChem CID178148572
Molecular FormulaC27H34ClF3N6O2
Molecular Weight567.06 g/mol
Exact Mass566.24
IUPAC Name3-[2-[5-[(2-chlorophenyl)methylamino]-1-methyl-3,6-dihydro-2H-pyridin-4-yl]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea;methanimine
SMILES[H]/N=C(\c1ccc(O)cc1)N(CCC(F)(F)F)C(=O)NCCC1=C(NCc2ccccc2Cl)CN(C)CC1.[H]N=C
InChIInChI=1S/C26H31ClF3N5O2.CH3N/c1-34-14-11-18(23(17-34)33-16-20-4-2-3-5-22(20)27)10-13-32-25(37)35(15-12-26(28,29)30)24(31)19-6-8-21(36)9-7-19;1-2/h2-9,31,33,36H,10-17H2,1H3,(H,32,37);2H,1H2/b31-24+;
InChIKeyXLNCVZPZGCNWNE-HRTMWWCNSA-N
XLogP5.37
TPSA115.54 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.06
LogP ≤ 55.37
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-[2-[5-[(2-chlorophenyl)methylamino]-1-methyl-3,6-dihydro-2H-pyridin-4-yl]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea;methanimine?
The IUPAC name of 3-[2-[5-[(2-chlorophenyl)methylamino]-1-methyl-3,6-dihydro-2H-pyridin-4-yl]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea;methanimine (CID 178148572) is 3-[2-[5-[(2-chlorophenyl)methylamino]-1-methyl-3,6-dihydro-2H-pyridin-4-yl]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea;methanimine.
What is the SMILES notation for 3-[2-[5-[(2-chlorophenyl)methylamino]-1-methyl-3,6-dihydro-2H-pyridin-4-yl]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea;methanimine?
The canonical SMILES for 3-[2-[5-[(2-chlorophenyl)methylamino]-1-methyl-3,6-dihydro-2H-pyridin-4-yl]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea;methanimine is [H]/N=C(\c1ccc(O)cc1)N(CCC(F)(F)F)C(=O)NCCC1=C(NCc2ccccc2Cl)CN(C)CC1.[H]N=C.
What is the InChIKey of 3-[2-[5-[(2-chlorophenyl)methylamino]-1-methyl-3,6-dihydro-2H-pyridin-4-yl]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea;methanimine?
The InChIKey is XLNCVZPZGCNWNE-HRTMWWCNSA-N. The full InChI is InChI=1S/C26H31ClF3N5O2.CH3N/c1-34-14-11-18(23(17-34)33-16-20-4-2-3-5-22(20)27)10-13-32-25(37)35(15-12-26(28,29)30)24(31)19-6-8-21(36)9-7-19;1-2/h2-9,31,33,36H,10-17H2,1H3,(H,32,37);2H,1H2/b31-24+;.
What are the key properties of 3-[2-[5-[(2-chlorophenyl)methylamino]-1-methyl-3,6-dihydro-2H-pyridin-4-yl]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea;methanimine?
3-[2-[5-[(2-chlorophenyl)methylamino]-1-methyl-3,6-dihydro-2H-pyridin-4-yl]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea;methanimine has a molecular weight of 567.06 g/mol, XLogP of 5.37, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-[(2-chlorophenyl)methylamino]-1-methyl-3,6-dihydro-2H-pyridin-4-yl]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea;methanimine is sourced from PubChem (CID 178148572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).