3-[[[2-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide

C17H27ClN4O — CID 111196626

IUPAC3-[[[2-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide
SMILESCCN/C(=N\CCC(=O)NC(C)C)NCCc1ccc(Cl)cc1
InChIInChI=1S/C17H27ClN4O/c1-4-19-17(21-12-10-16(23)22-13(2)3)20-11-9-14-5-7-15(18)8-6-14/h5-8,13H,4,9-12H2,1-3H3,(H,22,23)(H2,19,20,21)
InChIKeyLRMVKZXQGGWQMF-UHFFFAOYSA-N
MW338.88 g/mol
LogP2.35
Rot. Bonds8

About 3-[[[2-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide

3-[[[2-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide (PubChem CID 111196626) has the molecular formula C17H27ClN4O and a molecular weight of 338.88 g/mol. Its IUPAC name is 3-[[[2-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name3-[[[2-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide
PubChem CID111196626
Molecular FormulaC17H27ClN4O
Molecular Weight338.88 g/mol
Exact Mass338.19
IUPAC Name3-[[[2-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide
SMILESCCN/C(=N\CCC(=O)NC(C)C)NCCc1ccc(Cl)cc1
InChIInChI=1S/C17H27ClN4O/c1-4-19-17(21-12-10-16(23)22-13(2)3)20-11-9-14-5-7-15(18)8-6-14/h5-8,13H,4,9-12H2,1-3H3,(H,22,23)(H2,19,20,21)
InChIKeyLRMVKZXQGGWQMF-UHFFFAOYSA-N
XLogP2.35
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.88
LogP ≤ 52.35
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

3-[2-[[N-ethyl-N'-[3-oxo-3-(propan-2-ylamino)propyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111668748
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-(2-ethylsulfonylethyl)guanidine
CID 111196936
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-(2-methylsulfonylethyl)guanidine
CID 111196350
3-[[[(4-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111293828
ethyl 4-[[[2-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]butanoate;hydroiodide
CID 111197049
3-[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111372688
1-[2-(4-chlorophenyl)ethyl]-2-[3-(dimethylamino)propyl]-3-ethylguanidine;hydroiodide
CID 111196363
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111197240
3-[[N'-[(2,4-dichlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111197863
3-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111854174
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 111197016
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-(5-methoxypentyl)guanidine
CID 111197170

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide?
The IUPAC name of 3-[[[2-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide (CID 111196626) is 3-[[[2-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for 3-[[[2-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide?
The canonical SMILES for 3-[[[2-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide is CCN/C(=N\CCC(=O)NC(C)C)NCCc1ccc(Cl)cc1.
What is the InChIKey of 3-[[[2-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide?
The InChIKey is LRMVKZXQGGWQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN4O/c1-4-19-17(21-12-10-16(23)22-13(2)3)20-11-9-14-5-7-15(18)8-6-14/h5-8,13H,4,9-12H2,1-3H3,(H,22,23)(H2,19,20,21).
What are the key properties of 3-[[[2-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide?
3-[[[2-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide has a molecular weight of 338.88 g/mol, XLogP of 2.35, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 111196626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).