2-[[amino-(4-methoxyphenyl)methylidene]carbamoylamino]acetyl chloride

C11H12ClN3O3 — CID 54305473

IUPAC2-[[amino-(4-methoxyphenyl)methylidene]carbamoylamino]acetyl chloride
SMILESCOc1ccc(C(N)=NC(=O)NCC(=O)Cl)cc1
InChIInChI=1S/C11H12ClN3O3/c1-18-8-4-2-7(3-5-8)10(13)15-11(17)14-6-9(12)16/h2-5H,6H2,1H3,(H3,13,14,15,17)
InChIKeySHEJIEDRWFKIMC-UHFFFAOYSA-N
MW269.69 g/mol
LogP0.88
Rot. Bonds4

About 2-[[amino-(4-methoxyphenyl)methylidene]carbamoylamino]acetyl chloride

2-[[amino-(4-methoxyphenyl)methylidene]carbamoylamino]acetyl chloride (PubChem CID 54305473) has the molecular formula C11H12ClN3O3 and a molecular weight of 269.69 g/mol. Its IUPAC name is 2-[[amino-(4-methoxyphenyl)methylidene]carbamoylamino]acetyl chloride.

Molecular Properties

Compound Name2-[[amino-(4-methoxyphenyl)methylidene]carbamoylamino]acetyl chloride
PubChem CID54305473
Molecular FormulaC11H12ClN3O3
Molecular Weight269.69 g/mol
Exact Mass269.06
IUPAC Name2-[[amino-(4-methoxyphenyl)methylidene]carbamoylamino]acetyl chloride
SMILESCOc1ccc(C(N)=NC(=O)NCC(=O)Cl)cc1
InChIInChI=1S/C11H12ClN3O3/c1-18-8-4-2-7(3-5-8)10(13)15-11(17)14-6-9(12)16/h2-5H,6H2,1H3,(H3,13,14,15,17)
InChIKeySHEJIEDRWFKIMC-UHFFFAOYSA-N
XLogP0.88
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.69
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[[amino-(4-methoxyphenyl)methylidene]carbamoylamino]acetyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[amino-(4-methoxyphenyl)methylidene]-N'-(1-chloroethenyl)carbamimidoyl chloride
CID 173482787
[(Z)-[amino-(4-methoxyphenyl)methylidene]amino]urea
CID 23274048
tert-butyl (NZ)-N-[amino-(4-methoxyphenyl)methylidene]carbamate
CID 82480855
4-O-[(Z)-[amino-(4-methoxyphenyl)methylidene]amino] 1-O-methyl butanedioate
CID 44543072
N'-amino-4-methoxybenzenecarboximidamide
CID 54365169
N'-hydroxy-4-methoxybenzenecarboximidamide
CID 5374066
4-methoxy-N'-(methylamino)benzenecarboximidamide
CID 88906808
methyl N'-carbamoyl-N-(4-methoxybenzoyl)carbamimidothioate
CID 134892189
N-(1,2-diaminoethylidene)-4-methoxybenzamide
CID 145143005
methyl (2S)-2-chloro-3-(4-methoxyphenyl)-3-oxopropanoate
CID 98701330
4-[[amino-(4-methoxyphenyl)methylidene]amino]benzoic acid
CID 142079900
N-[4-(diaminomethylideneamino)butyl]-4-methoxybenzamide;hydrochloride
CID 174646948

Frequently Asked Questions

What is the IUPAC name of 2-[[amino-(4-methoxyphenyl)methylidene]carbamoylamino]acetyl chloride?
The IUPAC name of 2-[[amino-(4-methoxyphenyl)methylidene]carbamoylamino]acetyl chloride (CID 54305473) is 2-[[amino-(4-methoxyphenyl)methylidene]carbamoylamino]acetyl chloride.
What is the SMILES notation for 2-[[amino-(4-methoxyphenyl)methylidene]carbamoylamino]acetyl chloride?
The canonical SMILES for 2-[[amino-(4-methoxyphenyl)methylidene]carbamoylamino]acetyl chloride is COc1ccc(C(N)=NC(=O)NCC(=O)Cl)cc1.
What is the InChIKey of 2-[[amino-(4-methoxyphenyl)methylidene]carbamoylamino]acetyl chloride?
The InChIKey is SHEJIEDRWFKIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O3/c1-18-8-4-2-7(3-5-8)10(13)15-11(17)14-6-9(12)16/h2-5H,6H2,1H3,(H3,13,14,15,17).
What are the key properties of 2-[[amino-(4-methoxyphenyl)methylidene]carbamoylamino]acetyl chloride?
2-[[amino-(4-methoxyphenyl)methylidene]carbamoylamino]acetyl chloride has a molecular weight of 269.69 g/mol, XLogP of 0.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[amino-(4-methoxyphenyl)methylidene]carbamoylamino]acetyl chloride is sourced from PubChem (CID 54305473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).