(E)-3-amino-N-[3-(3,4-dichlorophenyl)propyl]-4,5-diiminohex-2-enamide

C15H18Cl2N4O — CID 142932864

IUPAC(E)-3-amino-N-[3-(3,4-dichlorophenyl)propyl]-4,5-diiminohex-2-enamide
SMILES[H]/N=C(C(/N)=C\C(=O)NCCCc1ccc(Cl)c(Cl)c1)\C(C)=N\[H]
InChIInChI=1S/C15H18Cl2N4O/c1-9(18)15(20)13(19)8-14(22)21-6-2-3-10-4-5-11(16)12(17)7-10/h4-5,7-8,18,20H,2-3,6,19H2,1H3,(H,21,22)/b13-8+,18-9+,20-15+
InChIKeyDXCJDVNSTKNCHM-IQSJLUIJSA-N
MW341.24 g/mol
LogP2.94
Rot. Bonds7

About (E)-3-amino-N-[3-(3,4-dichlorophenyl)propyl]-4,5-diiminohex-2-enamide

(E)-3-amino-N-[3-(3,4-dichlorophenyl)propyl]-4,5-diiminohex-2-enamide (PubChem CID 142932864) has the molecular formula C15H18Cl2N4O and a molecular weight of 341.24 g/mol. Its IUPAC name is (E)-3-amino-N-[3-(3,4-dichlorophenyl)propyl]-4,5-diiminohex-2-enamide.

Molecular Properties

Compound Name(E)-3-amino-N-[3-(3,4-dichlorophenyl)propyl]-4,5-diiminohex-2-enamide
PubChem CID142932864
Molecular FormulaC15H18Cl2N4O
Molecular Weight341.24 g/mol
Exact Mass340.09
IUPAC Name(E)-3-amino-N-[3-(3,4-dichlorophenyl)propyl]-4,5-diiminohex-2-enamide
SMILES[H]/N=C(C(/N)=C\C(=O)NCCCc1ccc(Cl)c(Cl)c1)\C(C)=N\[H]
InChIInChI=1S/C15H18Cl2N4O/c1-9(18)15(20)13(19)8-14(22)21-6-2-3-10-4-5-11(16)12(17)7-10/h4-5,7-8,18,20H,2-3,6,19H2,1H3,(H,21,22)/b13-8+,18-9+,20-15+
InChIKeyDXCJDVNSTKNCHM-IQSJLUIJSA-N
XLogP2.94
TPSA102.82 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.24
LogP ≤ 52.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-[2-(3,4-Dichloro-phenyl)-ethylamino]-1-(3-methyl-but-2-enyl)-5,6,7,8-tetrahydro-1H-quinolin-2-one
CID 10453927
5-[2-(3,4-Dichloro-phenyl)-ethylamino]-1-propyl-5,6,7,8-tetrahydro-1H-quinolin-2-one
CID 10022599
5-[2-(3,4-Dichloro-phenyl)-ethylamino]-1-hexyl-5,6,7,8-tetrahydro-1H-quinolin-2-one
CID 10364868
5-[2-(3,4-Dichloro-phenyl)-ethylamino]-1-methyl-5,6,7,8-tetrahydro-1H-quinolin-2-one
CID 10383281
1-Allyl-5-[2-(3,4-dichloro-phenyl)-ethylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one
CID 10407222
5-[2-(3,4-Dichloro-phenyl)-ethylamino]-1-(2-methyl-allyl)-5,6,7,8-tetrahydro-1H-quinolin-2-one
CID 10045952
5-[2-(3,4-Dichloro-phenyl)-ethylamino]-1-(3-methyl-butyl)-5,6,7,8-tetrahydro-1H-quinolin-2-one
CID 10341328
5-[2-(3,4-Dichloro-phenyl)-ethylamino]-1-isobutyl-5,6,7,8-tetrahydro-1H-quinolin-2-one
CID 10000640
1-Decyl-5-[2-(3,4-dichloro-phenyl)-ethylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one
CID 10028011
5-[2-(3,4-Dichloro-phenyl)-ethylamino]-1-isopropyl-5,6,7,8-tetrahydro-1H-quinolin-2-one
CID 10068261
1,2-dichloro-4-ethylbenzene;(E)-2,3-dimethyl-4-methylimino-N-prop-1-en-2-ylhept-2-enamide;ethane;1,1,1-trifluoropentane
CID 143813493
3-Amino-3-(3,4-dichlorophenyl)-2-[3-(fluoromethyl)-1,2,3,6-tetrahydropyrazin-5-yl]prop-2-enamide
CID 173790099

Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-N-[3-(3,4-dichlorophenyl)propyl]-4,5-diiminohex-2-enamide?
The IUPAC name of (E)-3-amino-N-[3-(3,4-dichlorophenyl)propyl]-4,5-diiminohex-2-enamide (CID 142932864) is (E)-3-amino-N-[3-(3,4-dichlorophenyl)propyl]-4,5-diiminohex-2-enamide.
What is the SMILES notation for (E)-3-amino-N-[3-(3,4-dichlorophenyl)propyl]-4,5-diiminohex-2-enamide?
The canonical SMILES for (E)-3-amino-N-[3-(3,4-dichlorophenyl)propyl]-4,5-diiminohex-2-enamide is [H]/N=C(C(/N)=C\C(=O)NCCCc1ccc(Cl)c(Cl)c1)\C(C)=N\[H].
What is the InChIKey of (E)-3-amino-N-[3-(3,4-dichlorophenyl)propyl]-4,5-diiminohex-2-enamide?
The InChIKey is DXCJDVNSTKNCHM-IQSJLUIJSA-N. The full InChI is InChI=1S/C15H18Cl2N4O/c1-9(18)15(20)13(19)8-14(22)21-6-2-3-10-4-5-11(16)12(17)7-10/h4-5,7-8,18,20H,2-3,6,19H2,1H3,(H,21,22)/b13-8+,18-9+,20-15+.
What are the key properties of (E)-3-amino-N-[3-(3,4-dichlorophenyl)propyl]-4,5-diiminohex-2-enamide?
(E)-3-amino-N-[3-(3,4-dichlorophenyl)propyl]-4,5-diiminohex-2-enamide has a molecular weight of 341.24 g/mol, XLogP of 2.94, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-N-[3-(3,4-dichlorophenyl)propyl]-4,5-diiminohex-2-enamide is sourced from PubChem (CID 142932864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).