3-[2-[3-[(2-chlorophenyl)methylamino]-2-methoxy-4-pyridinyl]-2-iminoethyl]-1-(4-methylbenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea;ethane;propane

C32H42ClF3N6O2 — CID 178148734

IUPAC3-[2-[3-[(2-chlorophenyl)methylamino]-2-methoxy-4-pyridinyl]-2-iminoethyl]-1-(4-methylbenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea;ethane;propane
SMILESCC.CCC.[H]/N=C(\CNC(=O)N(CCC(F)(F)F)/C(=N/[H])c1ccc(C)cc1)c1ccnc(OC)c1NCc1ccccc1Cl
InChIInChI=1S/C27H28ClF3N6O2.C3H8.C2H6/c1-17-7-9-18(10-8-17)24(33)37(14-12-27(29,30)31)26(38)36-16-22(32)20-11-13-34-25(39-2)23(20)35-15-19-5-3-4-6-21(19)28;1-3-2;1-2/h3-11,13,32-33,35H,12,14-16H2,1-2H3,(H,36,38);3H2,1-2H3;1-2H3/b32-22+,33-24+;;
InChIKeyBKJCUNUTQWTEDI-LYWWRCDJSA-N
MW635.18 g/mol
LogP8.46
Rot. Bonds10

About 3-[2-[3-[(2-chlorophenyl)methylamino]-2-methoxy-4-pyridinyl]-2-iminoethyl]-1-(4-methylbenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea;ethane;propane

3-[2-[3-[(2-chlorophenyl)methylamino]-2-methoxy-4-pyridinyl]-2-iminoethyl]-1-(4-methylbenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea;ethane;propane (PubChem CID 178148734) has the molecular formula C32H42ClF3N6O2 and a molecular weight of 635.18 g/mol. Its IUPAC name is 3-[2-[3-[(2-chlorophenyl)methylamino]-2-methoxy-4-pyridinyl]-2-iminoethyl]-1-(4-methylbenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea;ethane;propane.

Molecular Properties

Compound Name3-[2-[3-[(2-chlorophenyl)methylamino]-2-methoxy-4-pyridinyl]-2-iminoethyl]-1-(4-methylbenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea;ethane;propane
PubChem CID178148734
Molecular FormulaC32H42ClF3N6O2
Molecular Weight635.18 g/mol
Exact Mass634.30
IUPAC Name3-[2-[3-[(2-chlorophenyl)methylamino]-2-methoxy-4-pyridinyl]-2-iminoethyl]-1-(4-methylbenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea;ethane;propane
SMILESCC.CCC.[H]/N=C(\CNC(=O)N(CCC(F)(F)F)/C(=N/[H])c1ccc(C)cc1)c1ccnc(OC)c1NCc1ccccc1Cl
InChIInChI=1S/C27H28ClF3N6O2.C3H8.C2H6/c1-17-7-9-18(10-8-17)24(33)37(14-12-27(29,30)31)26(38)36-16-22(32)20-11-13-34-25(39-2)23(20)35-15-19-5-3-4-6-21(19)28;1-3-2;1-2/h3-11,13,32-33,35H,12,14-16H2,1-2H3,(H,36,38);3H2,1-2H3;1-2H3/b32-22+,33-24+;;
InChIKeyBKJCUNUTQWTEDI-LYWWRCDJSA-N
XLogP8.46
TPSA114.19 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.18
LogP ≤ 58.46
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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Related Compounds

1-(benzenecarboximidoyl)-3-[2-[3-[(2-chlorophenyl)methylamino]-2-oxo-1H-pyridin-4-yl]-2-iminoethyl]-1-(3,3,3-trifluoropropyl)urea
CID 178148870
3-[(2-chlorophenyl)methylamino]-4-[2-[[(4-ethylbenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethanimidoyl]benzoic acid
CID 178148301
1-[(2-chlorophenyl)methyl]-3-[[[(4-hydroxybenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]methyl]indazole-6-carboxylic acid;ethane
CID 178148859
3-[[6-(1-aminoethenyl)-1-[(2-chlorophenyl)methyl]indazol-3-yl]methyl]-1-(4-butan-2-ylbenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea;ethane;propane
CID 178149008
3-[(2Z)-2-amino-2-[3-[1-(2-chlorophenyl)ethylimino]piperidin-4-ylidene]ethyl]-1-(4-ethylbenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea
CID 178148468
2-chloro-6-[[[4-(dimethylamino)-2-methoxy-3-pyridinyl]amino]methyl]phenol
CID 115951113
6-[(2-chlorophenyl)methylamino]-N-(2-methoxy-5-methylphenyl)pyridine-3-carboxamide
CID 109156807
N-butyl-6-[(2-chlorophenyl)methylamino]-N-methylpyridine-3-carboxamide
CID 109156786
3-(2-chlorophenyl)-N-[(2-methoxy-3-pyridinyl)methyl]propanamide
CID 38535689
2-(2-chlorophenyl)-1-(3-methoxypyrazin-2-yl)ethanone
CID 113421495
2-amino-N-[(2-chlorophenyl)methyl]-2-methylbutanamide
CID 79796852
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-[(4-methylbenzoyl)amino]acetate
CID 42009211

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[(2-chlorophenyl)methylamino]-2-methoxy-4-pyridinyl]-2-iminoethyl]-1-(4-methylbenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea;ethane;propane?
The IUPAC name of 3-[2-[3-[(2-chlorophenyl)methylamino]-2-methoxy-4-pyridinyl]-2-iminoethyl]-1-(4-methylbenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea;ethane;propane (CID 178148734) is 3-[2-[3-[(2-chlorophenyl)methylamino]-2-methoxy-4-pyridinyl]-2-iminoethyl]-1-(4-methylbenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea;ethane;propane.
What is the SMILES notation for 3-[2-[3-[(2-chlorophenyl)methylamino]-2-methoxy-4-pyridinyl]-2-iminoethyl]-1-(4-methylbenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea;ethane;propane?
The canonical SMILES for 3-[2-[3-[(2-chlorophenyl)methylamino]-2-methoxy-4-pyridinyl]-2-iminoethyl]-1-(4-methylbenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea;ethane;propane is CC.CCC.[H]/N=C(\CNC(=O)N(CCC(F)(F)F)/C(=N/[H])c1ccc(C)cc1)c1ccnc(OC)c1NCc1ccccc1Cl.
What is the InChIKey of 3-[2-[3-[(2-chlorophenyl)methylamino]-2-methoxy-4-pyridinyl]-2-iminoethyl]-1-(4-methylbenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea;ethane;propane?
The InChIKey is BKJCUNUTQWTEDI-LYWWRCDJSA-N. The full InChI is InChI=1S/C27H28ClF3N6O2.C3H8.C2H6/c1-17-7-9-18(10-8-17)24(33)37(14-12-27(29,30)31)26(38)36-16-22(32)20-11-13-34-25(39-2)23(20)35-15-19-5-3-4-6-21(19)28;1-3-2;1-2/h3-11,13,32-33,35H,12,14-16H2,1-2H3,(H,36,38);3H2,1-2H3;1-2H3/b32-22+,33-24+;;.
What are the key properties of 3-[2-[3-[(2-chlorophenyl)methylamino]-2-methoxy-4-pyridinyl]-2-iminoethyl]-1-(4-methylbenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea;ethane;propane?
3-[2-[3-[(2-chlorophenyl)methylamino]-2-methoxy-4-pyridinyl]-2-iminoethyl]-1-(4-methylbenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea;ethane;propane has a molecular weight of 635.18 g/mol, XLogP of 8.46, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[(2-chlorophenyl)methylamino]-2-methoxy-4-pyridinyl]-2-iminoethyl]-1-(4-methylbenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea;ethane;propane is sourced from PubChem (CID 178148734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).