3-[(1-amino-2-chloroethylidene)amino]-N,N-diethyl-4,5-dimethoxybenzamide

C15H22ClN3O3 — CID 169367971

IUPAC3-[(1-amino-2-chloroethylidene)amino]-N,N-diethyl-4,5-dimethoxybenzamide
SMILESCCN(CC)C(=O)c1cc(/N=C(/N)CCl)c(OC)c(OC)c1
InChIInChI=1S/C15H22ClN3O3/c1-5-19(6-2)15(20)10-7-11(18-13(17)9-16)14(22-4)12(8-10)21-3/h7-8H,5-6,9H2,1-4H3,(H2,17,18)
InChIKeyGKTUXMUPBHZOAT-UHFFFAOYSA-N
MW327.81 g/mol
LogP2.41
Rot. Bonds7

About 3-[(1-amino-2-chloroethylidene)amino]-N,N-diethyl-4,5-dimethoxybenzamide

3-[(1-amino-2-chloroethylidene)amino]-N,N-diethyl-4,5-dimethoxybenzamide (PubChem CID 169367971) has the molecular formula C15H22ClN3O3 and a molecular weight of 327.81 g/mol. Its IUPAC name is 3-[(1-amino-2-chloroethylidene)amino]-N,N-diethyl-4,5-dimethoxybenzamide.

Molecular Properties

Compound Name3-[(1-amino-2-chloroethylidene)amino]-N,N-diethyl-4,5-dimethoxybenzamide
PubChem CID169367971
Molecular FormulaC15H22ClN3O3
Molecular Weight327.81 g/mol
Exact Mass327.13
IUPAC Name3-[(1-amino-2-chloroethylidene)amino]-N,N-diethyl-4,5-dimethoxybenzamide
SMILESCCN(CC)C(=O)c1cc(/N=C(/N)CCl)c(OC)c(OC)c1
InChIInChI=1S/C15H22ClN3O3/c1-5-19(6-2)15(20)10-7-11(18-13(17)9-16)14(22-4)12(8-10)21-3/h7-8H,5-6,9H2,1-4H3,(H2,17,18)
InChIKeyGKTUXMUPBHZOAT-UHFFFAOYSA-N
XLogP2.41
TPSA77.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.81
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-[(1-amino-2-chloroethylidene)amino]-N,N-diethyl-4-hydroxy-5-methoxybenzamide
CID 169366665
4-[(1-amino-2-chloroethylidene)amino]-3-methoxybenzoic acid
CID 169365205
3-[(1-amino-2-chloroethylidene)amino]-4-methoxy-N-methylbenzamide
CID 169366293
2-[(1-amino-2-chloroethylidene)amino]-3,4,5-trimethoxybenzoic acid
CID 169365503
3-(1,3-dioxoisoindol-2-yl)-N,N-diethyl-4,5-dimethoxybenzamide
CID 168518416
methyl 2-[(1-amino-2-chloroethylidene)amino]-3,4,5-trimethoxybenzoate
CID 169368257
N,N-diethyl-2-iodo-3,4,5-trimethoxybenzamide
CID 138964223
N-[2-(diethylcarbamoylamino)ethyl]-3,4,5-trimethoxybenzamide
CID 108570778
methyl 3-[[amino-(diaminomethylideneamino)methylidene]amino]-4,5-dimethoxybenzoate
CID 168603554
2-chloro-N'-(6-methoxy-2-oxo-1,3-dihydrobenzimidazol-5-yl)ethanimidamide
CID 169368516
2-chloro-N'-(2,5-dichloro-4-methoxyphenyl)ethanimidamide
CID 169369479
2-chloro-N'-(4-chloro-2,5-dimethoxyphenyl)ethanimidamide
CID 169369656

Frequently Asked Questions

What is the IUPAC name of 3-[(1-amino-2-chloroethylidene)amino]-N,N-diethyl-4,5-dimethoxybenzamide?
The IUPAC name of 3-[(1-amino-2-chloroethylidene)amino]-N,N-diethyl-4,5-dimethoxybenzamide (CID 169367971) is 3-[(1-amino-2-chloroethylidene)amino]-N,N-diethyl-4,5-dimethoxybenzamide.
What is the SMILES notation for 3-[(1-amino-2-chloroethylidene)amino]-N,N-diethyl-4,5-dimethoxybenzamide?
The canonical SMILES for 3-[(1-amino-2-chloroethylidene)amino]-N,N-diethyl-4,5-dimethoxybenzamide is CCN(CC)C(=O)c1cc(/N=C(/N)CCl)c(OC)c(OC)c1.
What is the InChIKey of 3-[(1-amino-2-chloroethylidene)amino]-N,N-diethyl-4,5-dimethoxybenzamide?
The InChIKey is GKTUXMUPBHZOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3O3/c1-5-19(6-2)15(20)10-7-11(18-13(17)9-16)14(22-4)12(8-10)21-3/h7-8H,5-6,9H2,1-4H3,(H2,17,18).
What are the key properties of 3-[(1-amino-2-chloroethylidene)amino]-N,N-diethyl-4,5-dimethoxybenzamide?
3-[(1-amino-2-chloroethylidene)amino]-N,N-diethyl-4,5-dimethoxybenzamide has a molecular weight of 327.81 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-amino-2-chloroethylidene)amino]-N,N-diethyl-4,5-dimethoxybenzamide is sourced from PubChem (CID 169367971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).