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

C16H22Cl2N4O — CID 111066175

IUPAC4-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]-N-cyclopropylbutanamide
SMILESCC(N/C(N)=N/CCCC(=O)NC1CC1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H22Cl2N4O/c1-10(13-7-4-11(17)9-14(13)18)21-16(19)20-8-2-3-15(23)22-12-5-6-12/h4,7,9-10,12H,2-3,5-6,8H2,1H3,(H,22,23)(H3,19,20,21)
InChIKeyGAFJBRYPPLZSEH-UHFFFAOYSA-N
MW357.29 g/mol
LogP3.02
Rot. Bonds7

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

4-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]-N-cyclopropylbutanamide (PubChem CID 111066175) has the molecular formula C16H22Cl2N4O and a molecular weight of 357.29 g/mol. Its IUPAC name is 4-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]-N-cyclopropylbutanamide.

Molecular Properties

Compound Name4-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]-N-cyclopropylbutanamide
PubChem CID111066175
Molecular FormulaC16H22Cl2N4O
Molecular Weight357.29 g/mol
Exact Mass356.12
IUPAC Name4-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]-N-cyclopropylbutanamide
SMILESCC(N/C(N)=N/CCCC(=O)NC1CC1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H22Cl2N4O/c1-10(13-7-4-11(17)9-14(13)18)21-16(19)20-8-2-3-15(23)22-12-5-6-12/h4,7,9-10,12H,2-3,5-6,8H2,1H3,(H,22,23)(H3,19,20,21)
InChIKeyGAFJBRYPPLZSEH-UHFFFAOYSA-N
XLogP3.02
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.29
LogP ≤ 53.02
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

2-[3-(cyclopropylmethoxy)propyl]-1-[1-(2,4-dichlorophenyl)ethyl]guanidine;hydroiodide
CID 111035285
1-[1-(2,4-dichlorophenyl)ethyl]-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine
CID 111057144
1-[1-(2,4-dichlorophenyl)ethyl]-2-(3-methylsulfanylpropyl)guanidine
CID 111800726
1-[1-(2,4-dichlorophenyl)ethyl]-2-(2-hydroxyethyl)guanidine;hydroiodide
CID 111023048
1-[1-(2,4-dichlorophenyl)ethyl]-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111059818
1-cyclopropyl-3-[(1R)-1-(2,4-dichlorophenyl)ethyl]urea
CID 29023001
tert-butyl 3-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]propanoate
CID 111804944
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
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
3-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]-N-(6-methyl-2-pyridinyl)propanamide
CID 111074267

Frequently Asked Questions

What is the IUPAC name of 4-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]-N-cyclopropylbutanamide?
The IUPAC name of 4-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]-N-cyclopropylbutanamide (CID 111066175) is 4-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]-N-cyclopropylbutanamide.
What is the SMILES notation for 4-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]-N-cyclopropylbutanamide?
The canonical SMILES for 4-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]-N-cyclopropylbutanamide is CC(N/C(N)=N/CCCC(=O)NC1CC1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 4-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]-N-cyclopropylbutanamide?
The InChIKey is GAFJBRYPPLZSEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22Cl2N4O/c1-10(13-7-4-11(17)9-14(13)18)21-16(19)20-8-2-3-15(23)22-12-5-6-12/h4,7,9-10,12H,2-3,5-6,8H2,1H3,(H,22,23)(H3,19,20,21).
What are the key properties of 4-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]-N-cyclopropylbutanamide?
4-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]-N-cyclopropylbutanamide has a molecular weight of 357.29 g/mol, XLogP of 3.02, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]-N-cyclopropylbutanamide is sourced from PubChem (CID 111066175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).