methyl N-[(Z)-[3-chloro-4-[3-(4-chlorophenoxy)propoxy]-5-ethoxyphenyl]methylideneamino]carbamate

C20H22Cl2N2O5 — CID 6300387

IUPACmethyl N-[(Z)-[3-chloro-4-[3-(4-chlorophenoxy)propoxy]-5-ethoxyphenyl]methylideneamino]carbamate
SMILESCCOc1cc(/C=N\NC(=O)OC)cc(Cl)c1OCCCOc1ccc(Cl)cc1
InChIInChI=1S/C20H22Cl2N2O5/c1-3-27-18-12-14(13-23-24-20(25)26-2)11-17(22)19(18)29-10-4-9-28-16-7-5-15(21)6-8-16/h5-8,11-13H,3-4,9-10H2,1-2H3,(H,24,25)/b23-13-
InChIKeyHWAGWXMZSHIQKV-QRVIBDJDSA-N
MW441.31 g/mol
LogP4.93
Rot. Bonds10

About methyl N-[(Z)-[3-chloro-4-[3-(4-chlorophenoxy)propoxy]-5-ethoxyphenyl]methylideneamino]carbamate

methyl N-[(Z)-[3-chloro-4-[3-(4-chlorophenoxy)propoxy]-5-ethoxyphenyl]methylideneamino]carbamate (PubChem CID 6300387) has the molecular formula C20H22Cl2N2O5 and a molecular weight of 441.31 g/mol. Its IUPAC name is methyl N-[(Z)-[3-chloro-4-[3-(4-chlorophenoxy)propoxy]-5-ethoxyphenyl]methylideneamino]carbamate.

Molecular Properties

Compound Namemethyl N-[(Z)-[3-chloro-4-[3-(4-chlorophenoxy)propoxy]-5-ethoxyphenyl]methylideneamino]carbamate
PubChem CID6300387
Molecular FormulaC20H22Cl2N2O5
Molecular Weight441.31 g/mol
Exact Mass440.09
IUPAC Namemethyl N-[(Z)-[3-chloro-4-[3-(4-chlorophenoxy)propoxy]-5-ethoxyphenyl]methylideneamino]carbamate
SMILESCCOc1cc(/C=N\NC(=O)OC)cc(Cl)c1OCCCOc1ccc(Cl)cc1
InChIInChI=1S/C20H22Cl2N2O5/c1-3-27-18-12-14(13-23-24-20(25)26-2)11-17(22)19(18)29-10-4-9-28-16-7-5-15(21)6-8-16/h5-8,11-13H,3-4,9-10H2,1-2H3,(H,24,25)/b23-13-
InChIKeyHWAGWXMZSHIQKV-QRVIBDJDSA-N
XLogP4.93
TPSA78.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.31
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[[3-chloro-5-ethoxy-4-[3-(3-methoxyphenoxy)propoxy]phenyl]methylideneamino]carbamate
CID 3597102
ethyl N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]carbamate
CID 3793658
N-[(Z)-(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-(4-chlorophenyl)acetamide
CID 110515767
1-[(E)-[3-chloro-5-ethoxy-4-[2-(4-hexoxyphenoxy)ethoxy]phenyl]methylideneamino]-3-methylthiourea
CID 18552644
4-chloro-N-[(E)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]aniline
CID 110506129
N-[(E)-[4-(2-amino-2-oxoethoxy)-3-chloro-5-ethoxyphenyl]methylideneamino]-4-chlorobenzamide
CID 126258500
N-[(E)-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-4-propoxybenzamide
CID 133169499
N-[(E)-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(4-ethylphenyl)acetamide
CID 126368624
N-[(E)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-3-methoxybenzamide
CID 110505995
[[3-chloro-5-methoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]methylideneamino]urea
CID 3501853
methyl N-[[4-[3-(3,4-dimethylphenoxy)propoxy]-3-ethoxyphenyl]methylideneamino]carbamate
CID 3633129
N-[(Z)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-2-phenylacetamide
CID 110515314

Frequently Asked Questions

What is the IUPAC name of methyl N-[(Z)-[3-chloro-4-[3-(4-chlorophenoxy)propoxy]-5-ethoxyphenyl]methylideneamino]carbamate?
The IUPAC name of methyl N-[(Z)-[3-chloro-4-[3-(4-chlorophenoxy)propoxy]-5-ethoxyphenyl]methylideneamino]carbamate (CID 6300387) is methyl N-[(Z)-[3-chloro-4-[3-(4-chlorophenoxy)propoxy]-5-ethoxyphenyl]methylideneamino]carbamate.
What is the SMILES notation for methyl N-[(Z)-[3-chloro-4-[3-(4-chlorophenoxy)propoxy]-5-ethoxyphenyl]methylideneamino]carbamate?
The canonical SMILES for methyl N-[(Z)-[3-chloro-4-[3-(4-chlorophenoxy)propoxy]-5-ethoxyphenyl]methylideneamino]carbamate is CCOc1cc(/C=N\NC(=O)OC)cc(Cl)c1OCCCOc1ccc(Cl)cc1.
What is the InChIKey of methyl N-[(Z)-[3-chloro-4-[3-(4-chlorophenoxy)propoxy]-5-ethoxyphenyl]methylideneamino]carbamate?
The InChIKey is HWAGWXMZSHIQKV-QRVIBDJDSA-N. The full InChI is InChI=1S/C20H22Cl2N2O5/c1-3-27-18-12-14(13-23-24-20(25)26-2)11-17(22)19(18)29-10-4-9-28-16-7-5-15(21)6-8-16/h5-8,11-13H,3-4,9-10H2,1-2H3,(H,24,25)/b23-13-.
What are the key properties of methyl N-[(Z)-[3-chloro-4-[3-(4-chlorophenoxy)propoxy]-5-ethoxyphenyl]methylideneamino]carbamate?
methyl N-[(Z)-[3-chloro-4-[3-(4-chlorophenoxy)propoxy]-5-ethoxyphenyl]methylideneamino]carbamate has a molecular weight of 441.31 g/mol, XLogP of 4.93, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(Z)-[3-chloro-4-[3-(4-chlorophenoxy)propoxy]-5-ethoxyphenyl]methylideneamino]carbamate is sourced from PubChem (CID 6300387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).