N-[2-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]ethyl]-4-fluorobenzamide

C18H19Cl2FN4O — CID 138997614

IUPACN-[2-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]ethyl]-4-fluorobenzamide
SMILESCC(N/C(N)=N/CCNC(=O)c1ccc(F)cc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H19Cl2FN4O/c1-11(15-7-4-13(19)10-16(15)20)25-18(22)24-9-8-23-17(26)12-2-5-14(21)6-3-12/h2-7,10-11H,8-9H2,1H3,(H,23,26)(H3,22,24,25)
InChIKeyITYMFZDSJCJQNH-UHFFFAOYSA-N
MW397.28 g/mol
LogP3.53
Rot. Bonds6

About N-[2-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]ethyl]-4-fluorobenzamide

N-[2-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]ethyl]-4-fluorobenzamide (PubChem CID 138997614) has the molecular formula C18H19Cl2FN4O and a molecular weight of 397.28 g/mol. Its IUPAC name is N-[2-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]ethyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[2-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]ethyl]-4-fluorobenzamide
PubChem CID138997614
Molecular FormulaC18H19Cl2FN4O
Molecular Weight397.28 g/mol
Exact Mass396.09
IUPAC NameN-[2-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]ethyl]-4-fluorobenzamide
SMILESCC(N/C(N)=N/CCNC(=O)c1ccc(F)cc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H19Cl2FN4O/c1-11(15-7-4-13(19)10-16(15)20)25-18(22)24-9-8-23-17(26)12-2-5-14(21)6-3-12/h2-7,10-11H,8-9H2,1H3,(H,23,26)(H3,22,24,25)
InChIKeyITYMFZDSJCJQNH-UHFFFAOYSA-N
XLogP3.53
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.28
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111055650
1-[1-(2,4-dichlorophenyl)ethyl]-2-(2-hydroxyethyl)guanidine;hydroiodide
CID 111023048
tert-butyl N-[3-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]propyl]carbamate;hydroiodide
CID 111044747
tert-butyl N-[4-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]butyl]carbamate;hydroiodide
CID 110027016
tert-butyl 3-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]propanoate
CID 111804944
4-amino-N-[1-(2,4-dichlorophenyl)ethyl]benzamide
CID 43101350
1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 111096623
3-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]-2,2-dimethylpropanamide
CID 111072627
1-[1-(2,4-dichlorophenyl)ethyl]-2-(3-methylsulfanylpropyl)guanidine
CID 111800726
N-[2-[[amino-(propan-2-ylamino)methylidene]amino]ethyl]-3,4-dichlorobenzamide;hydroiodide
CID 111055780
4-[(carbamoylamino)methyl]-N-[1-(2,4-dichlorophenyl)ethyl]benzamide
CID 78772937
4-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]-N-cyclopropylbutanamide
CID 111066175

Frequently Asked Questions

What is the IUPAC name of N-[2-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]ethyl]-4-fluorobenzamide?
The IUPAC name of N-[2-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]ethyl]-4-fluorobenzamide (CID 138997614) is N-[2-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]ethyl]-4-fluorobenzamide.
What is the SMILES notation for N-[2-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]ethyl]-4-fluorobenzamide?
The canonical SMILES for N-[2-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]ethyl]-4-fluorobenzamide is CC(N/C(N)=N/CCNC(=O)c1ccc(F)cc1)c1ccc(Cl)cc1Cl.
What is the InChIKey of N-[2-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]ethyl]-4-fluorobenzamide?
The InChIKey is ITYMFZDSJCJQNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2FN4O/c1-11(15-7-4-13(19)10-16(15)20)25-18(22)24-9-8-23-17(26)12-2-5-14(21)6-3-12/h2-7,10-11H,8-9H2,1H3,(H,23,26)(H3,22,24,25).
What are the key properties of N-[2-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]ethyl]-4-fluorobenzamide?
N-[2-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]ethyl]-4-fluorobenzamide has a molecular weight of 397.28 g/mol, XLogP of 3.53, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]ethyl]-4-fluorobenzamide is sourced from PubChem (CID 138997614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).