(Z)-3-(chloromethylamino)-2-ethyl-N-methylidenehex-2-enimidamide;2-(1-methylpyrrolidin-3-yl)acetaldehyde;3-methyl-5-(trifluoromethyl)aniline

C25H39ClF3N5O — CID 155686871

IUPAC(Z)-3-(chloromethylamino)-2-ethyl-N-methylidenehex-2-enimidamide;2-(1-methylpyrrolidin-3-yl)acetaldehyde;3-methyl-5-(trifluoromethyl)aniline
SMILESCN1CCC(CC=O)C1.Cc1cc(N)cc(C(F)(F)F)c1.[H]/N=C(N=C)/C(CC)=C(/CCC)NCCl
InChIInChI=1S/C10H18ClN3.C8H8F3N.C7H13NO/c1-4-6-9(14-7-11)8(5-2)10(12)13-3;1-5-2-6(8(9,10)11)4-7(12)3-5;1-8-4-2-7(6-8)3-5-9/h12,14H,3-7H2,1-2H3;2-4H,12H2,1H3;5,7H,2-4,6H2,1H3/b9-8-,12-10-;;
InChIKeyVDXDLCGCHMBOOO-OBFGPPFNSA-N
MW518.07 g/mol
LogP6.04
Rot. Bonds8

About (Z)-3-(chloromethylamino)-2-ethyl-N-methylidenehex-2-enimidamide;2-(1-methylpyrrolidin-3-yl)acetaldehyde;3-methyl-5-(trifluoromethyl)aniline

(Z)-3-(chloromethylamino)-2-ethyl-N-methylidenehex-2-enimidamide;2-(1-methylpyrrolidin-3-yl)acetaldehyde;3-methyl-5-(trifluoromethyl)aniline (PubChem CID 155686871) has the molecular formula C25H39ClF3N5O and a molecular weight of 518.07 g/mol. Its IUPAC name is (Z)-3-(chloromethylamino)-2-ethyl-N-methylidenehex-2-enimidamide;2-(1-methylpyrrolidin-3-yl)acetaldehyde;3-methyl-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name(Z)-3-(chloromethylamino)-2-ethyl-N-methylidenehex-2-enimidamide;2-(1-methylpyrrolidin-3-yl)acetaldehyde;3-methyl-5-(trifluoromethyl)aniline
PubChem CID155686871
Molecular FormulaC25H39ClF3N5O
Molecular Weight518.07 g/mol
Exact Mass517.28
IUPAC Name(Z)-3-(chloromethylamino)-2-ethyl-N-methylidenehex-2-enimidamide;2-(1-methylpyrrolidin-3-yl)acetaldehyde;3-methyl-5-(trifluoromethyl)aniline
SMILESCN1CCC(CC=O)C1.Cc1cc(N)cc(C(F)(F)F)c1.[H]/N=C(N=C)/C(CC)=C(/CCC)NCCl
InChIInChI=1S/C10H18ClN3.C8H8F3N.C7H13NO/c1-4-6-9(14-7-11)8(5-2)10(12)13-3;1-5-2-6(8(9,10)11)4-7(12)3-5;1-8-4-2-7(6-8)3-5-9/h12,14H,3-7H2,1-2H3;2-4H,12H2,1H3;5,7H,2-4,6H2,1H3/b9-8-,12-10-;;
InChIKeyVDXDLCGCHMBOOO-OBFGPPFNSA-N
XLogP6.04
TPSA94.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.07
LogP ≤ 56.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 (Z)-3-(chloromethylamino)-2-ethyl-N-methylidenehex-2-enimidamide;2-(1-methylpyrrolidin-3-yl)acetaldehyde;3-methyl-5-(trifluoromethyl)aniline?
The IUPAC name of (Z)-3-(chloromethylamino)-2-ethyl-N-methylidenehex-2-enimidamide;2-(1-methylpyrrolidin-3-yl)acetaldehyde;3-methyl-5-(trifluoromethyl)aniline (CID 155686871) is (Z)-3-(chloromethylamino)-2-ethyl-N-methylidenehex-2-enimidamide;2-(1-methylpyrrolidin-3-yl)acetaldehyde;3-methyl-5-(trifluoromethyl)aniline.
What is the SMILES notation for (Z)-3-(chloromethylamino)-2-ethyl-N-methylidenehex-2-enimidamide;2-(1-methylpyrrolidin-3-yl)acetaldehyde;3-methyl-5-(trifluoromethyl)aniline?
The canonical SMILES for (Z)-3-(chloromethylamino)-2-ethyl-N-methylidenehex-2-enimidamide;2-(1-methylpyrrolidin-3-yl)acetaldehyde;3-methyl-5-(trifluoromethyl)aniline is CN1CCC(CC=O)C1.Cc1cc(N)cc(C(F)(F)F)c1.[H]/N=C(N=C)/C(CC)=C(/CCC)NCCl.
What is the InChIKey of (Z)-3-(chloromethylamino)-2-ethyl-N-methylidenehex-2-enimidamide;2-(1-methylpyrrolidin-3-yl)acetaldehyde;3-methyl-5-(trifluoromethyl)aniline?
The InChIKey is VDXDLCGCHMBOOO-OBFGPPFNSA-N. The full InChI is InChI=1S/C10H18ClN3.C8H8F3N.C7H13NO/c1-4-6-9(14-7-11)8(5-2)10(12)13-3;1-5-2-6(8(9,10)11)4-7(12)3-5;1-8-4-2-7(6-8)3-5-9/h12,14H,3-7H2,1-2H3;2-4H,12H2,1H3;5,7H,2-4,6H2,1H3/b9-8-,12-10-;;.
What are the key properties of (Z)-3-(chloromethylamino)-2-ethyl-N-methylidenehex-2-enimidamide;2-(1-methylpyrrolidin-3-yl)acetaldehyde;3-methyl-5-(trifluoromethyl)aniline?
(Z)-3-(chloromethylamino)-2-ethyl-N-methylidenehex-2-enimidamide;2-(1-methylpyrrolidin-3-yl)acetaldehyde;3-methyl-5-(trifluoromethyl)aniline has a molecular weight of 518.07 g/mol, XLogP of 6.04, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(chloromethylamino)-2-ethyl-N-methylidenehex-2-enimidamide;2-(1-methylpyrrolidin-3-yl)acetaldehyde;3-methyl-5-(trifluoromethyl)aniline is sourced from PubChem (CID 155686871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).