3-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]-2,2-dimethylpropanamide

C14H20Cl2N4O — CID 111072627

IUPAC3-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]-2,2-dimethylpropanamide
SMILESCC(N/C(N)=N/CC(C)(C)C(N)=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H20Cl2N4O/c1-8(10-5-4-9(15)6-11(10)16)20-13(18)19-7-14(2,3)12(17)21/h4-6,8H,7H2,1-3H3,(H2,17,21)(H3,18,19,20)
InChIKeyGEIJNTHERVNQPQ-UHFFFAOYSA-N
MW331.25 g/mol
LogP2.47
Rot. Bonds5

About 3-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]-2,2-dimethylpropanamide

3-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]-2,2-dimethylpropanamide (PubChem CID 111072627) has the molecular formula C14H20Cl2N4O and a molecular weight of 331.25 g/mol. Its IUPAC name is 3-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]-2,2-dimethylpropanamide.

Molecular Properties

Compound Name3-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]-2,2-dimethylpropanamide
PubChem CID111072627
Molecular FormulaC14H20Cl2N4O
Molecular Weight331.25 g/mol
Exact Mass330.10
IUPAC Name3-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]-2,2-dimethylpropanamide
SMILESCC(N/C(N)=N/CC(C)(C)C(N)=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H20Cl2N4O/c1-8(10-5-4-9(15)6-11(10)16)20-13(18)19-7-14(2,3)12(17)21/h4-6,8H,7H2,1-3H3,(H2,17,21)(H3,18,19,20)
InChIKeyGEIJNTHERVNQPQ-UHFFFAOYSA-N
XLogP2.47
TPSA93.50 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.25
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]propanoate
CID 111804944
1-[1-(2,4-dichlorophenyl)ethyl]-2-(2,2-diethyl-4-hydroxybutyl)guanidine;hydroiodide
CID 111822946
1-[1-(2,4-dichlorophenyl)ethyl]-2-(2-hydroxyethyl)guanidine;hydroiodide
CID 111023048
3-amino-N-[1-(2,4-dichlorophenyl)ethyl]-2,2-dimethylpropanamide
CID 81489203
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
1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 111096623
1-[1-(2,4-dichlorophenyl)ethyl]-2-(3-methylsulfanylpropyl)guanidine
CID 111800726
1-[1-(2,4-dichlorophenyl)ethyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111100780
1-[1-(2,4-dichlorophenyl)ethyl]-2-[(1-hydroxycyclopentyl)methyl]guanidine
CID 111088685
1-[1-(2,4-dichlorophenyl)ethyl]-2-(furan-2-ylmethyl)guanidine
CID 111022400
1-[1-(2,4-dichlorophenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111026517

Frequently Asked Questions

What is the IUPAC name of 3-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]-2,2-dimethylpropanamide?
The IUPAC name of 3-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]-2,2-dimethylpropanamide (CID 111072627) is 3-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]-2,2-dimethylpropanamide.
What is the SMILES notation for 3-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]-2,2-dimethylpropanamide?
The canonical SMILES for 3-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]-2,2-dimethylpropanamide is CC(N/C(N)=N/CC(C)(C)C(N)=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 3-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]-2,2-dimethylpropanamide?
The InChIKey is GEIJNTHERVNQPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20Cl2N4O/c1-8(10-5-4-9(15)6-11(10)16)20-13(18)19-7-14(2,3)12(17)21/h4-6,8H,7H2,1-3H3,(H2,17,21)(H3,18,19,20).
What are the key properties of 3-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]-2,2-dimethylpropanamide?
3-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]-2,2-dimethylpropanamide has a molecular weight of 331.25 g/mol, XLogP of 2.47, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]-2,2-dimethylpropanamide is sourced from PubChem (CID 111072627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).