(Z)-N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-3-(chloromethylamino)-2-ethyl-N-methylidenepent-2-enimidamide;ethane;piperidine-4-carbaldehyde

C27H45ClF3N5O — CID 155686676

IUPAC(Z)-N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-3-(chloromethylamino)-2-ethyl-N-methylidenepent-2-enimidamide;ethane;piperidine-4-carbaldehyde
SMILESC=NC(=N\Cc1cc(N)cc(C(F)(F)F)c1)/C(CC)=C(/CC)NCCl.CC.CC.O=CC1CCNCC1
InChIInChI=1S/C17H22ClF3N4.C6H11NO.2C2H6/c1-4-14(15(5-2)25-10-18)16(23-3)24-9-11-6-12(17(19,20)21)8-13(22)7-11;8-5-6-1-3-7-4-2-6;2*1-2/h6-8,25H,3-5,9-10,22H2,1-2H3;5-7H,1-4H2;2*1-2H3/b15-14-,24-16-;;;
InChIKeyZYAAZCXDWBFOHU-GOQHQAHGSA-N
MW548.14 g/mol
LogP6.98
Rot. Bonds8

About (Z)-N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-3-(chloromethylamino)-2-ethyl-N-methylidenepent-2-enimidamide;ethane;piperidine-4-carbaldehyde

(Z)-N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-3-(chloromethylamino)-2-ethyl-N-methylidenepent-2-enimidamide;ethane;piperidine-4-carbaldehyde (PubChem CID 155686676) has the molecular formula C27H45ClF3N5O and a molecular weight of 548.14 g/mol. Its IUPAC name is (Z)-N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-3-(chloromethylamino)-2-ethyl-N-methylidenepent-2-enimidamide;ethane;piperidine-4-carbaldehyde.

Molecular Properties

Compound Name(Z)-N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-3-(chloromethylamino)-2-ethyl-N-methylidenepent-2-enimidamide;ethane;piperidine-4-carbaldehyde
PubChem CID155686676
Molecular FormulaC27H45ClF3N5O
Molecular Weight548.14 g/mol
Exact Mass547.33
IUPAC Name(Z)-N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-3-(chloromethylamino)-2-ethyl-N-methylidenepent-2-enimidamide;ethane;piperidine-4-carbaldehyde
SMILESC=NC(=N\Cc1cc(N)cc(C(F)(F)F)c1)/C(CC)=C(/CC)NCCl.CC.CC.O=CC1CCNCC1
InChIInChI=1S/C17H22ClF3N4.C6H11NO.2C2H6/c1-4-14(15(5-2)25-10-18)16(23-3)24-9-11-6-12(17(19,20)21)8-13(22)7-11;8-5-6-1-3-7-4-2-6;2*1-2/h6-8,25H,3-5,9-10,22H2,1-2H3;5-7H,1-4H2;2*1-2H3/b15-14-,24-16-;;;
InChIKeyZYAAZCXDWBFOHU-GOQHQAHGSA-N
XLogP6.98
TPSA91.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.14
LogP ≤ 56.98
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)-N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-3-(chloromethylamino)-2-ethyl-N-methylidenepent-2-enimidamide;ethane;piperidine-4-carbaldehyde?
The IUPAC name of (Z)-N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-3-(chloromethylamino)-2-ethyl-N-methylidenepent-2-enimidamide;ethane;piperidine-4-carbaldehyde (CID 155686676) is (Z)-N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-3-(chloromethylamino)-2-ethyl-N-methylidenepent-2-enimidamide;ethane;piperidine-4-carbaldehyde.
What is the SMILES notation for (Z)-N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-3-(chloromethylamino)-2-ethyl-N-methylidenepent-2-enimidamide;ethane;piperidine-4-carbaldehyde?
The canonical SMILES for (Z)-N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-3-(chloromethylamino)-2-ethyl-N-methylidenepent-2-enimidamide;ethane;piperidine-4-carbaldehyde is C=NC(=N\Cc1cc(N)cc(C(F)(F)F)c1)/C(CC)=C(/CC)NCCl.CC.CC.O=CC1CCNCC1.
What is the InChIKey of (Z)-N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-3-(chloromethylamino)-2-ethyl-N-methylidenepent-2-enimidamide;ethane;piperidine-4-carbaldehyde?
The InChIKey is ZYAAZCXDWBFOHU-GOQHQAHGSA-N. The full InChI is InChI=1S/C17H22ClF3N4.C6H11NO.2C2H6/c1-4-14(15(5-2)25-10-18)16(23-3)24-9-11-6-12(17(19,20)21)8-13(22)7-11;8-5-6-1-3-7-4-2-6;2*1-2/h6-8,25H,3-5,9-10,22H2,1-2H3;5-7H,1-4H2;2*1-2H3/b15-14-,24-16-;;;.
What are the key properties of (Z)-N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-3-(chloromethylamino)-2-ethyl-N-methylidenepent-2-enimidamide;ethane;piperidine-4-carbaldehyde?
(Z)-N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-3-(chloromethylamino)-2-ethyl-N-methylidenepent-2-enimidamide;ethane;piperidine-4-carbaldehyde has a molecular weight of 548.14 g/mol, XLogP of 6.98, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-3-(chloromethylamino)-2-ethyl-N-methylidenepent-2-enimidamide;ethane;piperidine-4-carbaldehyde is sourced from PubChem (CID 155686676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).