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

C14H20ClN3O3 — CID 169366665

IUPAC3-[(1-amino-2-chloroethylidene)amino]-N,N-diethyl-4-hydroxy-5-methoxybenzamide
SMILESCCN(CC)C(=O)c1cc(/N=C(/N)CCl)c(O)c(OC)c1
InChIInChI=1S/C14H20ClN3O3/c1-4-18(5-2)14(20)9-6-10(17-12(16)8-15)13(19)11(7-9)21-3/h6-7,19H,4-5,8H2,1-3H3,(H2,16,17)
InChIKeyLNVZHBSKUFFMCL-UHFFFAOYSA-N
MW313.79 g/mol
LogP2.11
Rot. Bonds6

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

3-[(1-amino-2-chloroethylidene)amino]-N,N-diethyl-4-hydroxy-5-methoxybenzamide (PubChem CID 169366665) has the molecular formula C14H20ClN3O3 and a molecular weight of 313.79 g/mol. Its IUPAC name is 3-[(1-amino-2-chloroethylidene)amino]-N,N-diethyl-4-hydroxy-5-methoxybenzamide.

Molecular Properties

Compound Name3-[(1-amino-2-chloroethylidene)amino]-N,N-diethyl-4-hydroxy-5-methoxybenzamide
PubChem CID169366665
Molecular FormulaC14H20ClN3O3
Molecular Weight313.79 g/mol
Exact Mass313.12
IUPAC Name3-[(1-amino-2-chloroethylidene)amino]-N,N-diethyl-4-hydroxy-5-methoxybenzamide
SMILESCCN(CC)C(=O)c1cc(/N=C(/N)CCl)c(O)c(OC)c1
InChIInChI=1S/C14H20ClN3O3/c1-4-18(5-2)14(20)9-6-10(17-12(16)8-15)13(19)11(7-9)21-3/h6-7,19H,4-5,8H2,1-3H3,(H2,16,17)
InChIKeyLNVZHBSKUFFMCL-UHFFFAOYSA-N
XLogP2.11
TPSA88.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'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-4,5-dimethoxybenzamide
CID 169367971
3-[(1-amino-2-chloroethylidene)amino]-4-methoxy-N,N-dimethylbenzamide
CID 169365940
4-[(1-amino-2-chloroethylidene)amino]-3-methoxybenzoic acid
CID 169365205
3-[(1-amino-2-chloroethylidene)amino]-4-methoxy-N-methylbenzamide
CID 169366293
2-chloro-N'-(2,5-dichloro-4-methoxyphenyl)ethanimidamide
CID 169369479
2-chloro-N'-(4-chloro-2,5-dimethoxyphenyl)ethanimidamide
CID 169369656
N-(3-amino-3-hydroxyiminopropyl)-N-ethyl-3-methoxy-4-methylbenzamide
CID 76910609
N-[(2Z)-2-amino-2-hydroxyiminoethyl]-N-ethyl-4-fluoro-3-methoxybenzamide
CID 81284884
methyl 3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-hydroxy-5-methoxybenzoate
CID 168604107
3-amino-N,N-diethyl-4-methoxybenzamide
CID 16770695
2-[1-(3,4-dimethoxyphenyl)ethylideneamino]-N,N-diethyl-4,5-dimethoxybenzamide
CID 10093227
4-[(1-amino-2-chloroethylidene)amino]-5-ethylsulfanyl-2-methoxybenzoic acid
CID 169369654

Frequently Asked Questions

What is the IUPAC name of 3-[(1-amino-2-chloroethylidene)amino]-N,N-diethyl-4-hydroxy-5-methoxybenzamide?
The IUPAC name of 3-[(1-amino-2-chloroethylidene)amino]-N,N-diethyl-4-hydroxy-5-methoxybenzamide (CID 169366665) is 3-[(1-amino-2-chloroethylidene)amino]-N,N-diethyl-4-hydroxy-5-methoxybenzamide.
What is the SMILES notation for 3-[(1-amino-2-chloroethylidene)amino]-N,N-diethyl-4-hydroxy-5-methoxybenzamide?
The canonical SMILES for 3-[(1-amino-2-chloroethylidene)amino]-N,N-diethyl-4-hydroxy-5-methoxybenzamide is CCN(CC)C(=O)c1cc(/N=C(/N)CCl)c(O)c(OC)c1.
What is the InChIKey of 3-[(1-amino-2-chloroethylidene)amino]-N,N-diethyl-4-hydroxy-5-methoxybenzamide?
The InChIKey is LNVZHBSKUFFMCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O3/c1-4-18(5-2)14(20)9-6-10(17-12(16)8-15)13(19)11(7-9)21-3/h6-7,19H,4-5,8H2,1-3H3,(H2,16,17).
What are the key properties of 3-[(1-amino-2-chloroethylidene)amino]-N,N-diethyl-4-hydroxy-5-methoxybenzamide?
3-[(1-amino-2-chloroethylidene)amino]-N,N-diethyl-4-hydroxy-5-methoxybenzamide has a molecular weight of 313.79 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 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-hydroxy-5-methoxybenzamide is sourced from PubChem (CID 169366665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).