(Z)-3-amino-N-[(2-chlorophenyl)methyl]-2-ethyl-N'-methyloct-2-enimidamide;2,4-difluoro-6-propylaniline;ethane

C29H45ClF2N4 — CID 142127574

IUPAC(Z)-3-amino-N-[(2-chlorophenyl)methyl]-2-ethyl-N'-methyloct-2-enimidamide;2,4-difluoro-6-propylaniline;ethane
SMILESCC.CCCCC/C(N)=C(CC)/C(=N/C)NCc1ccccc1Cl.CCCc1cc(F)cc(F)c1N
InChIInChI=1S/C18H28ClN3.C9H11F2N.C2H6/c1-4-6-7-12-17(20)15(5-2)18(21-3)22-13-14-10-8-9-11-16(14)19;1-2-3-6-4-7(10)5-8(11)9(6)12;1-2/h8-11H,4-7,12-13,20H2,1-3H3,(H,21,22);4-5H,2-3,12H2,1H3;1-2H3/b17-15-;;
InChIKeyKVRDAMQGWUISKD-ODBGOXANSA-N
MW523.16 g/mol
LogP8.19
Rot. Bonds10

About (Z)-3-amino-N-[(2-chlorophenyl)methyl]-2-ethyl-N'-methyloct-2-enimidamide;2,4-difluoro-6-propylaniline;ethane

(Z)-3-amino-N-[(2-chlorophenyl)methyl]-2-ethyl-N'-methyloct-2-enimidamide;2,4-difluoro-6-propylaniline;ethane (PubChem CID 142127574) has the molecular formula C29H45ClF2N4 and a molecular weight of 523.16 g/mol. Its IUPAC name is (Z)-3-amino-N-[(2-chlorophenyl)methyl]-2-ethyl-N'-methyloct-2-enimidamide;2,4-difluoro-6-propylaniline;ethane.

Molecular Properties

Compound Name(Z)-3-amino-N-[(2-chlorophenyl)methyl]-2-ethyl-N'-methyloct-2-enimidamide;2,4-difluoro-6-propylaniline;ethane
PubChem CID142127574
Molecular FormulaC29H45ClF2N4
Molecular Weight523.16 g/mol
Exact Mass522.33
IUPAC Name(Z)-3-amino-N-[(2-chlorophenyl)methyl]-2-ethyl-N'-methyloct-2-enimidamide;2,4-difluoro-6-propylaniline;ethane
SMILESCC.CCCCC/C(N)=C(CC)/C(=N/C)NCc1ccccc1Cl.CCCc1cc(F)cc(F)c1N
InChIInChI=1S/C18H28ClN3.C9H11F2N.C2H6/c1-4-6-7-12-17(20)15(5-2)18(21-3)22-13-14-10-8-9-11-16(14)19;1-2-3-6-4-7(10)5-8(11)9(6)12;1-2/h8-11H,4-7,12-13,20H2,1-3H3,(H,21,22);4-5H,2-3,12H2,1H3;1-2H3/b17-15-;;
InChIKeyKVRDAMQGWUISKD-ODBGOXANSA-N
XLogP8.19
TPSA76.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.16
LogP ≤ 58.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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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Related Compounds

2-amino-N-[(2-hydroxyphenyl)methyl]-N'-methylbenzenecarboximidamide;2,4-difluoro-6-propylaniline;ethane
CID 142126217
N-[(2-chlorophenyl)methyl]tetradecanamide
CID 54789460
1-[(2-chlorophenyl)methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111173878
4-N-[(2-chlorophenyl)methyl]-1-N-pentylcyclohexane-1,4-dicarboxamide
CID 109148482
1-[(2-chlorophenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111175114
1-[(2-chlorophenyl)methyl]-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-2-methylguanidine;hydroiodide
CID 119130532
1-[(2-chlorophenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111174152
3-N-[(2-chlorophenyl)methyl]-5-fluorobenzene-1,3-diamine
CID 60875169
N-[(2-fluorophenyl)methyl]hexanamide
CID 17068300
1-[(2-fluorophenyl)methyl]-2-methyl-3-pentylguanidine
CID 111128251
1-[2-[butyl(methyl)amino]ethyl]-3-[(2-chlorophenyl)methyl]-2-methylguanidine
CID 111781588
ethyl 7-[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]heptanoate
CID 111175461

Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-N-[(2-chlorophenyl)methyl]-2-ethyl-N'-methyloct-2-enimidamide;2,4-difluoro-6-propylaniline;ethane?
The IUPAC name of (Z)-3-amino-N-[(2-chlorophenyl)methyl]-2-ethyl-N'-methyloct-2-enimidamide;2,4-difluoro-6-propylaniline;ethane (CID 142127574) is (Z)-3-amino-N-[(2-chlorophenyl)methyl]-2-ethyl-N'-methyloct-2-enimidamide;2,4-difluoro-6-propylaniline;ethane.
What is the SMILES notation for (Z)-3-amino-N-[(2-chlorophenyl)methyl]-2-ethyl-N'-methyloct-2-enimidamide;2,4-difluoro-6-propylaniline;ethane?
The canonical SMILES for (Z)-3-amino-N-[(2-chlorophenyl)methyl]-2-ethyl-N'-methyloct-2-enimidamide;2,4-difluoro-6-propylaniline;ethane is CC.CCCCC/C(N)=C(CC)/C(=N/C)NCc1ccccc1Cl.CCCc1cc(F)cc(F)c1N.
What is the InChIKey of (Z)-3-amino-N-[(2-chlorophenyl)methyl]-2-ethyl-N'-methyloct-2-enimidamide;2,4-difluoro-6-propylaniline;ethane?
The InChIKey is KVRDAMQGWUISKD-ODBGOXANSA-N. The full InChI is InChI=1S/C18H28ClN3.C9H11F2N.C2H6/c1-4-6-7-12-17(20)15(5-2)18(21-3)22-13-14-10-8-9-11-16(14)19;1-2-3-6-4-7(10)5-8(11)9(6)12;1-2/h8-11H,4-7,12-13,20H2,1-3H3,(H,21,22);4-5H,2-3,12H2,1H3;1-2H3/b17-15-;;.
What are the key properties of (Z)-3-amino-N-[(2-chlorophenyl)methyl]-2-ethyl-N'-methyloct-2-enimidamide;2,4-difluoro-6-propylaniline;ethane?
(Z)-3-amino-N-[(2-chlorophenyl)methyl]-2-ethyl-N'-methyloct-2-enimidamide;2,4-difluoro-6-propylaniline;ethane has a molecular weight of 523.16 g/mol, XLogP of 8.19, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-N-[(2-chlorophenyl)methyl]-2-ethyl-N'-methyloct-2-enimidamide;2,4-difluoro-6-propylaniline;ethane is sourced from PubChem (CID 142127574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).