N-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2,4-dimethoxybenzamide

C21H21ClN2O5 — CID 3999542

IUPACN-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2,4-dimethoxybenzamide
SMILESC#CCOc1c(Cl)cc(C=NNC(=O)c2ccc(OC)cc2OC)cc1OCC
InChIInChI=1S/C21H21ClN2O5/c1-5-9-29-20-17(22)10-14(11-19(20)28-6-2)13-23-24-21(25)16-8-7-15(26-3)12-18(16)27-4/h1,7-8,10-13H,6,9H2,2-4H3,(H,24,25)
InChIKeyXWBLAVKNIMWGRQ-UHFFFAOYSA-N
MW416.86 g/mol
LogP3.53
Rot. Bonds9

About N-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2,4-dimethoxybenzamide

N-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2,4-dimethoxybenzamide (PubChem CID 3999542) has the molecular formula C21H21ClN2O5 and a molecular weight of 416.86 g/mol. Its IUPAC name is N-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2,4-dimethoxybenzamide
PubChem CID3999542
Molecular FormulaC21H21ClN2O5
Molecular Weight416.86 g/mol
Exact Mass416.11
IUPAC NameN-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2,4-dimethoxybenzamide
SMILESC#CCOc1c(Cl)cc(C=NNC(=O)c2ccc(OC)cc2OC)cc1OCC
InChIInChI=1S/C21H21ClN2O5/c1-5-9-29-20-17(22)10-14(11-19(20)28-6-2)13-23-24-21(25)16-8-7-15(26-3)12-18(16)27-4/h1,7-8,10-13H,6,9H2,2-4H3,(H,24,25)
InChIKeyXWBLAVKNIMWGRQ-UHFFFAOYSA-N
XLogP3.53
TPSA78.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.86
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-4-propoxybenzamide
CID 133169499
2-bromo-N-[(E)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]benzamide
CID 17245447
N-[(E)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-3-ethoxy-4-propoxybenzamide
CID 126309772
N-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-2,4-dimethoxybenzamide
CID 6134975
N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-hydroxy-4-methoxybenzamide
CID 137156000
2-chloro-N-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]pyridine-3-carboxamide
CID 4545658
N-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-2,4-dimethoxybenzamide
CID 6301205
N-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 3279486
5-chloro-N-[(E)-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 126030679
N'-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(3,4-dichlorophenyl)propanediamide
CID 3553064
N-[(Z)-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-chloro-4-methylbenzamide
CID 126057291
N-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]pyridine-3-carboxamide
CID 2451408

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2,4-dimethoxybenzamide?
The IUPAC name of N-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2,4-dimethoxybenzamide (CID 3999542) is N-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2,4-dimethoxybenzamide.
What is the SMILES notation for N-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2,4-dimethoxybenzamide?
The canonical SMILES for N-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2,4-dimethoxybenzamide is C#CCOc1c(Cl)cc(C=NNC(=O)c2ccc(OC)cc2OC)cc1OCC.
What is the InChIKey of N-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2,4-dimethoxybenzamide?
The InChIKey is XWBLAVKNIMWGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O5/c1-5-9-29-20-17(22)10-14(11-19(20)28-6-2)13-23-24-21(25)16-8-7-15(26-3)12-18(16)27-4/h1,7-8,10-13H,6,9H2,2-4H3,(H,24,25).
What are the key properties of N-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2,4-dimethoxybenzamide?
N-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2,4-dimethoxybenzamide has a molecular weight of 416.86 g/mol, XLogP of 3.53, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2,4-dimethoxybenzamide is sourced from PubChem (CID 3999542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).