2-[2-chloro-4-[(diaminomethylidenehydrazinylidene)methyl]-6-ethoxyphenoxy]-N-phenylacetamide

C18H20ClN5O3 — CID 168591939

IUPAC2-[2-chloro-4-[(diaminomethylidenehydrazinylidene)methyl]-6-ethoxyphenoxy]-N-phenylacetamide
SMILESCCOc1cc(C=NN=C(N)N)cc(Cl)c1OCC(=O)Nc1ccccc1
InChIInChI=1S/C18H20ClN5O3/c1-2-26-15-9-12(10-22-24-18(20)21)8-14(19)17(15)27-11-16(25)23-13-6-4-3-5-7-13/h3-10H,2,11H2,1H3,(H,23,25)(H4,20,21,24)
InChIKeyQPYJYXDPJBOWBJ-UHFFFAOYSA-N
MW389.84 g/mol
LogP2.36
Rot. Bonds8

About 2-[2-chloro-4-[(diaminomethylidenehydrazinylidene)methyl]-6-ethoxyphenoxy]-N-phenylacetamide

2-[2-chloro-4-[(diaminomethylidenehydrazinylidene)methyl]-6-ethoxyphenoxy]-N-phenylacetamide (PubChem CID 168591939) has the molecular formula C18H20ClN5O3 and a molecular weight of 389.84 g/mol. Its IUPAC name is 2-[2-chloro-4-[(diaminomethylidenehydrazinylidene)methyl]-6-ethoxyphenoxy]-N-phenylacetamide.

Molecular Properties

Compound Name2-[2-chloro-4-[(diaminomethylidenehydrazinylidene)methyl]-6-ethoxyphenoxy]-N-phenylacetamide
PubChem CID168591939
Molecular FormulaC18H20ClN5O3
Molecular Weight389.84 g/mol
Exact Mass389.13
IUPAC Name2-[2-chloro-4-[(diaminomethylidenehydrazinylidene)methyl]-6-ethoxyphenoxy]-N-phenylacetamide
SMILESCCOc1cc(C=NN=C(N)N)cc(Cl)c1OCC(=O)Nc1ccccc1
InChIInChI=1S/C18H20ClN5O3/c1-2-26-15-9-12(10-22-24-18(20)21)8-14(19)17(15)27-11-16(25)23-13-6-4-3-5-7-13/h3-10H,2,11H2,1H3,(H,23,25)(H4,20,21,24)
InChIKeyQPYJYXDPJBOWBJ-UHFFFAOYSA-N
XLogP2.36
TPSA124.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.84
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-chloro-6-ethoxy-4-[(Z)-hydroxyiminomethyl]phenoxy]-N-phenylacetamide
CID 126047053
N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-chloro-5-ethoxyphenyl]methylideneamino]benzamide
CID 126262841
2-[2-chloro-6-ethoxy-4-[(4-methylphenyl)iminomethyl]phenoxy]-N-phenylacetamide
CID 126215628
N'-[(Z)-[4-(2-anilino-2-oxoethoxy)-3-chloro-5-ethoxyphenyl]methylideneamino]-N-propyloxamide
CID 126173094
N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-chloro-5-ethoxyphenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126265967
4-chloro-N-[(E)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide
CID 126272755
2-[2-chloro-6-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-phenylacetamide
CID 126056242
N-[(E)-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide
CID 126274135
ethyl 4-[[2-[4-[(diaminomethylidenehydrazinylidene)methyl]-2-ethoxyphenoxy]acetyl]amino]benzoate
CID 168592108
N-[(E)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-4-methylbenzamide
CID 126270003
(2-anilino-2-oxoethyl) (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 7042530
2-[4-(benzyliminomethyl)-2-chloro-6-ethoxyphenoxy]acetamide
CID 19587913

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[(diaminomethylidenehydrazinylidene)methyl]-6-ethoxyphenoxy]-N-phenylacetamide?
The IUPAC name of 2-[2-chloro-4-[(diaminomethylidenehydrazinylidene)methyl]-6-ethoxyphenoxy]-N-phenylacetamide (CID 168591939) is 2-[2-chloro-4-[(diaminomethylidenehydrazinylidene)methyl]-6-ethoxyphenoxy]-N-phenylacetamide.
What is the SMILES notation for 2-[2-chloro-4-[(diaminomethylidenehydrazinylidene)methyl]-6-ethoxyphenoxy]-N-phenylacetamide?
The canonical SMILES for 2-[2-chloro-4-[(diaminomethylidenehydrazinylidene)methyl]-6-ethoxyphenoxy]-N-phenylacetamide is CCOc1cc(C=NN=C(N)N)cc(Cl)c1OCC(=O)Nc1ccccc1.
What is the InChIKey of 2-[2-chloro-4-[(diaminomethylidenehydrazinylidene)methyl]-6-ethoxyphenoxy]-N-phenylacetamide?
The InChIKey is QPYJYXDPJBOWBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5O3/c1-2-26-15-9-12(10-22-24-18(20)21)8-14(19)17(15)27-11-16(25)23-13-6-4-3-5-7-13/h3-10H,2,11H2,1H3,(H,23,25)(H4,20,21,24).
What are the key properties of 2-[2-chloro-4-[(diaminomethylidenehydrazinylidene)methyl]-6-ethoxyphenoxy]-N-phenylacetamide?
2-[2-chloro-4-[(diaminomethylidenehydrazinylidene)methyl]-6-ethoxyphenoxy]-N-phenylacetamide has a molecular weight of 389.84 g/mol, XLogP of 2.36, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-[(diaminomethylidenehydrazinylidene)methyl]-6-ethoxyphenoxy]-N-phenylacetamide is sourced from PubChem (CID 168591939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).