N-(4-chloro-2-methoxy-5-methylphenyl)-3-(diaminomethylideneamino)propanamide;hydroiodide

C12H18ClIN4O2 — CID 111630099

IUPACN-(4-chloro-2-methoxy-5-methylphenyl)-3-(diaminomethylideneamino)propanamide;hydroiodide
SMILESCOc1cc(Cl)c(C)cc1NC(=O)CCN=C(N)N.I
InChIInChI=1S/C12H17ClN4O2.HI/c1-7-5-9(10(19-2)6-8(7)13)17-11(18)3-4-16-12(14)15;/h5-6H,3-4H2,1-2H3,(H,17,18)(H4,14,15,16);1H
InChIKeyCMOFNLGQOJOICW-UHFFFAOYSA-N
MW412.66 g/mol
LogP1.88
Rot. Bonds5

About N-(4-chloro-2-methoxy-5-methylphenyl)-3-(diaminomethylideneamino)propanamide;hydroiodide

N-(4-chloro-2-methoxy-5-methylphenyl)-3-(diaminomethylideneamino)propanamide;hydroiodide (PubChem CID 111630099) has the molecular formula C12H18ClIN4O2 and a molecular weight of 412.66 g/mol. Its IUPAC name is N-(4-chloro-2-methoxy-5-methylphenyl)-3-(diaminomethylideneamino)propanamide;hydroiodide.

Molecular Properties

Compound NameN-(4-chloro-2-methoxy-5-methylphenyl)-3-(diaminomethylideneamino)propanamide;hydroiodide
PubChem CID111630099
Molecular FormulaC12H18ClIN4O2
Molecular Weight412.66 g/mol
Exact Mass412.02
IUPAC NameN-(4-chloro-2-methoxy-5-methylphenyl)-3-(diaminomethylideneamino)propanamide;hydroiodide
SMILESCOc1cc(Cl)c(C)cc1NC(=O)CCN=C(N)N.I
InChIInChI=1S/C12H17ClN4O2.HI/c1-7-5-9(10(19-2)6-8(7)13)17-11(18)3-4-16-12(14)15;/h5-6H,3-4H2,1-2H3,(H,17,18)(H4,14,15,16);1H
InChIKeyCMOFNLGQOJOICW-UHFFFAOYSA-N
XLogP1.88
TPSA102.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.66
LogP ≤ 51.88
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-(4-chloro-2-methoxy-5-methylphenyl)-4-oxopentanamide
CID 60637672
N-(5-chloro-2-methoxyphenyl)-3-(diaminomethylideneamino)propanamide;hydrobromide
CID 131958555
3-amino-N-(4-chloro-2-methoxy-5-methylphenyl)-3-sulfanylidenepropanamide
CID 28942379
N-(4-chloro-2-methoxy-5-methylphenyl)-5-hydroxypentanamide
CID 79018979
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(methylamino)acetamide
CID 24702273
N-(4-chloro-2-methoxy-5-methylphenyl)-3-(3,4-dimethoxyphenyl)propanamide
CID 4799937
N-(4-chloro-2-methoxy-5-methylphenyl)-3-(4-chlorophenyl)propanamide
CID 19220940
N-(4-chloro-2-methoxy-5-methylphenyl)-3-methylbutanamide
CID 9397630
3-[[2-(4-aminophenyl)acetyl]amino]-N-(4-chloro-2-methoxy-5-methylphenyl)propanamide
CID 119815061
N-(4-chloro-2-methoxy-5-methylphenyl)-4-oxo-4-phenylbutanamide
CID 9397958
N-(4-chloro-2-methoxy-5-methylphenyl)-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanamide
CID 110333731
N-(5-chloro-2-methoxy-4-methylphenyl)-4-hydroxybutanamide
CID 115162783

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methoxy-5-methylphenyl)-3-(diaminomethylideneamino)propanamide;hydroiodide?
The IUPAC name of N-(4-chloro-2-methoxy-5-methylphenyl)-3-(diaminomethylideneamino)propanamide;hydroiodide (CID 111630099) is N-(4-chloro-2-methoxy-5-methylphenyl)-3-(diaminomethylideneamino)propanamide;hydroiodide.
What is the SMILES notation for N-(4-chloro-2-methoxy-5-methylphenyl)-3-(diaminomethylideneamino)propanamide;hydroiodide?
The canonical SMILES for N-(4-chloro-2-methoxy-5-methylphenyl)-3-(diaminomethylideneamino)propanamide;hydroiodide is COc1cc(Cl)c(C)cc1NC(=O)CCN=C(N)N.I.
What is the InChIKey of N-(4-chloro-2-methoxy-5-methylphenyl)-3-(diaminomethylideneamino)propanamide;hydroiodide?
The InChIKey is CMOFNLGQOJOICW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN4O2.HI/c1-7-5-9(10(19-2)6-8(7)13)17-11(18)3-4-16-12(14)15;/h5-6H,3-4H2,1-2H3,(H,17,18)(H4,14,15,16);1H.
What are the key properties of N-(4-chloro-2-methoxy-5-methylphenyl)-3-(diaminomethylideneamino)propanamide;hydroiodide?
N-(4-chloro-2-methoxy-5-methylphenyl)-3-(diaminomethylideneamino)propanamide;hydroiodide has a molecular weight of 412.66 g/mol, XLogP of 1.88, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-methoxy-5-methylphenyl)-3-(diaminomethylideneamino)propanamide;hydroiodide is sourced from PubChem (CID 111630099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).