3-[(1-amino-2-chloroethylidene)amino]-N-ethylbenzamide

C11H14ClN3O — CID 169365696

IUPAC3-[(1-amino-2-chloroethylidene)amino]-N-ethylbenzamide
SMILESCCNC(=O)c1cccc(/N=C(/N)CCl)c1
InChIInChI=1S/C11H14ClN3O/c1-2-14-11(16)8-4-3-5-9(6-8)15-10(13)7-12/h3-6H,2,7H2,1H3,(H2,13,15)(H,14,16)
InChIKeyBDYAEDHUUQQPBX-UHFFFAOYSA-N
MW239.71 g/mol
LogP1.66
Rot. Bonds4

About 3-[(1-amino-2-chloroethylidene)amino]-N-ethylbenzamide

3-[(1-amino-2-chloroethylidene)amino]-N-ethylbenzamide (PubChem CID 169365696) has the molecular formula C11H14ClN3O and a molecular weight of 239.71 g/mol. Its IUPAC name is 3-[(1-amino-2-chloroethylidene)amino]-N-ethylbenzamide.

Molecular Properties

Compound Name3-[(1-amino-2-chloroethylidene)amino]-N-ethylbenzamide
PubChem CID169365696
Molecular FormulaC11H14ClN3O
Molecular Weight239.71 g/mol
Exact Mass239.08
IUPAC Name3-[(1-amino-2-chloroethylidene)amino]-N-ethylbenzamide
SMILESCCNC(=O)c1cccc(/N=C(/N)CCl)c1
InChIInChI=1S/C11H14ClN3O/c1-2-14-11(16)8-4-3-5-9(6-8)15-10(13)7-12/h3-6H,2,7H2,1H3,(H2,13,15)(H,14,16)
InChIKeyBDYAEDHUUQQPBX-UHFFFAOYSA-N
XLogP1.66
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.71
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[(1-amino-2-chloroethylidene)amino]-2-chloro-N-ethylbenzamide
CID 169365669
2-[[3-(diaminomethylideneamino)benzoyl]amino]acetic acid
CID 22608274
N-ethyl-3-hydroxybenzamide
CID 13175248
3-(aminomethyl)-N-ethylbenzamide
CID 16777664
[3-(ethylcarbamoyl)phenyl]boronic acid
CID 3607123
2-chloro-N'-[3-(2-methoxyethoxy)phenyl]ethanimidamide
CID 169366194
N-[3-[(1-amino-2-chloroethylidene)amino]phenyl]-N-methylacetamide
CID 169365647
4-[3-[(1-amino-2-chloroethylidene)amino]phenyl]benzoic acid
CID 169367020
4-[(1-amino-2-chloroethylidene)amino]-3-methyl-N-propylbenzamide
CID 169366016
2-chloro-N'-(3-fluorophenyl)ethanimidamide
CID 169368865
3-[[[amino-(2-phenylethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111071113
N-ethyl-3-sulfamoylbenzamide
CID 43089872

Frequently Asked Questions

What is the IUPAC name of 3-[(1-amino-2-chloroethylidene)amino]-N-ethylbenzamide?
The IUPAC name of 3-[(1-amino-2-chloroethylidene)amino]-N-ethylbenzamide (CID 169365696) is 3-[(1-amino-2-chloroethylidene)amino]-N-ethylbenzamide.
What is the SMILES notation for 3-[(1-amino-2-chloroethylidene)amino]-N-ethylbenzamide?
The canonical SMILES for 3-[(1-amino-2-chloroethylidene)amino]-N-ethylbenzamide is CCNC(=O)c1cccc(/N=C(/N)CCl)c1.
What is the InChIKey of 3-[(1-amino-2-chloroethylidene)amino]-N-ethylbenzamide?
The InChIKey is BDYAEDHUUQQPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O/c1-2-14-11(16)8-4-3-5-9(6-8)15-10(13)7-12/h3-6H,2,7H2,1H3,(H2,13,15)(H,14,16).
What are the key properties of 3-[(1-amino-2-chloroethylidene)amino]-N-ethylbenzamide?
3-[(1-amino-2-chloroethylidene)amino]-N-ethylbenzamide has a molecular weight of 239.71 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-amino-2-chloroethylidene)amino]-N-ethylbenzamide is sourced from PubChem (CID 169365696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).