3-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]-N-(6-methyl-2-pyridinyl)propanamide

C18H21Cl2N5O — CID 111074267

IUPAC3-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]-N-(6-methyl-2-pyridinyl)propanamide
SMILESCc1cccc(NC(=O)CC/N=C(\N)NC(C)c2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C18H21Cl2N5O/c1-11-4-3-5-16(23-11)25-17(26)8-9-22-18(21)24-12(2)14-7-6-13(19)10-15(14)20/h3-7,10,12H,8-9H2,1-2H3,(H3,21,22,24)(H,23,25,26)
InChIKeyQDPLDDYBHJODFR-UHFFFAOYSA-N
MW394.31 g/mol
LogP3.69
Rot. Bonds6

About 3-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]-N-(6-methyl-2-pyridinyl)propanamide

3-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]-N-(6-methyl-2-pyridinyl)propanamide (PubChem CID 111074267) has the molecular formula C18H21Cl2N5O and a molecular weight of 394.31 g/mol. Its IUPAC name is 3-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]-N-(6-methyl-2-pyridinyl)propanamide.

Molecular Properties

Compound Name3-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]-N-(6-methyl-2-pyridinyl)propanamide
PubChem CID111074267
Molecular FormulaC18H21Cl2N5O
Molecular Weight394.31 g/mol
Exact Mass393.11
IUPAC Name3-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]-N-(6-methyl-2-pyridinyl)propanamide
SMILESCc1cccc(NC(=O)CC/N=C(\N)NC(C)c2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C18H21Cl2N5O/c1-11-4-3-5-16(23-11)25-17(26)8-9-22-18(21)24-12(2)14-7-6-13(19)10-15(14)20/h3-7,10,12H,8-9H2,1-2H3,(H3,21,22,24)(H,23,25,26)
InChIKeyQDPLDDYBHJODFR-UHFFFAOYSA-N
XLogP3.69
TPSA92.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.31
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-hydroxyethyl)guanidine;hydroiodide
CID 111023048
1-[1-(2,4-dichlorophenyl)ethyl]-2-(3-methylsulfanylpropyl)guanidine
CID 111800726
4-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]-N-cyclopropylbutanamide
CID 111066175
3-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111074256
1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111041357
1-[1-(2,4-dichlorophenyl)ethyl]-2-[(2,6-dimethylpyrimidin-4-yl)methyl]guanidine;hydroiodide
CID 120913701
3-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]-2,2-dimethylpropanamide
CID 111072627
1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 111096623
1-[1-(2,4-dichlorophenyl)ethyl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine
CID 111814197
N-[2-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111055650
1-[1-(2,4-dichlorophenyl)ethyl]-2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111817516

Frequently Asked Questions

What is the IUPAC name of 3-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]-N-(6-methyl-2-pyridinyl)propanamide?
The IUPAC name of 3-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]-N-(6-methyl-2-pyridinyl)propanamide (CID 111074267) is 3-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]-N-(6-methyl-2-pyridinyl)propanamide.
What is the SMILES notation for 3-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]-N-(6-methyl-2-pyridinyl)propanamide?
The canonical SMILES for 3-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]-N-(6-methyl-2-pyridinyl)propanamide is Cc1cccc(NC(=O)CC/N=C(\N)NC(C)c2ccc(Cl)cc2Cl)n1.
What is the InChIKey of 3-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]-N-(6-methyl-2-pyridinyl)propanamide?
The InChIKey is QDPLDDYBHJODFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2N5O/c1-11-4-3-5-16(23-11)25-17(26)8-9-22-18(21)24-12(2)14-7-6-13(19)10-15(14)20/h3-7,10,12H,8-9H2,1-2H3,(H3,21,22,24)(H,23,25,26).
What are the key properties of 3-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]-N-(6-methyl-2-pyridinyl)propanamide?
3-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]-N-(6-methyl-2-pyridinyl)propanamide has a molecular weight of 394.31 g/mol, XLogP of 3.69, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]-N-(6-methyl-2-pyridinyl)propanamide is sourced from PubChem (CID 111074267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).