methyl N-[[3-chloro-5-ethoxy-4-[3-(3-methoxyphenoxy)propoxy]phenyl]methylideneamino]carbamate

C21H25ClN2O6 — CID 3597102

IUPACmethyl N-[[3-chloro-5-ethoxy-4-[3-(3-methoxyphenoxy)propoxy]phenyl]methylideneamino]carbamate
SMILESCCOc1cc(C=NNC(=O)OC)cc(Cl)c1OCCCOc1cccc(OC)c1
InChIInChI=1S/C21H25ClN2O6/c1-4-28-19-12-15(14-23-24-21(25)27-3)11-18(22)20(19)30-10-6-9-29-17-8-5-7-16(13-17)26-2/h5,7-8,11-14H,4,6,9-10H2,1-3H3,(H,24,25)
InChIKeyYRCKEAFDJALTID-UHFFFAOYSA-N
MW436.89 g/mol
LogP4.29
Rot. Bonds11

About methyl N-[[3-chloro-5-ethoxy-4-[3-(3-methoxyphenoxy)propoxy]phenyl]methylideneamino]carbamate

methyl N-[[3-chloro-5-ethoxy-4-[3-(3-methoxyphenoxy)propoxy]phenyl]methylideneamino]carbamate (PubChem CID 3597102) has the molecular formula C21H25ClN2O6 and a molecular weight of 436.89 g/mol. Its IUPAC name is methyl N-[[3-chloro-5-ethoxy-4-[3-(3-methoxyphenoxy)propoxy]phenyl]methylideneamino]carbamate.

Molecular Properties

Compound Namemethyl N-[[3-chloro-5-ethoxy-4-[3-(3-methoxyphenoxy)propoxy]phenyl]methylideneamino]carbamate
PubChem CID3597102
Molecular FormulaC21H25ClN2O6
Molecular Weight436.89 g/mol
Exact Mass436.14
IUPAC Namemethyl N-[[3-chloro-5-ethoxy-4-[3-(3-methoxyphenoxy)propoxy]phenyl]methylideneamino]carbamate
SMILESCCOc1cc(C=NNC(=O)OC)cc(Cl)c1OCCCOc1cccc(OC)c1
InChIInChI=1S/C21H25ClN2O6/c1-4-28-19-12-15(14-23-24-21(25)27-3)11-18(22)20(19)30-10-6-9-29-17-8-5-7-16(13-17)26-2/h5,7-8,11-14H,4,6,9-10H2,1-3H3,(H,24,25)
InChIKeyYRCKEAFDJALTID-UHFFFAOYSA-N
XLogP4.29
TPSA87.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.89
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(Z)-[3-chloro-4-[3-(4-chlorophenoxy)propoxy]-5-ethoxyphenyl]methylideneamino]carbamate
CID 6300387
N-[(E)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-3-methoxybenzamide
CID 110505995
[[3-ethoxy-4-[3-(3-methoxyphenoxy)propoxy]phenyl]methylideneamino]urea
CID 5036954
methyl N-[[5-chloro-2-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylideneamino]carbamate
CID 3550779
N-[(Z)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-3,5-dimethoxybenzamide
CID 9460784
N-[(Z)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-2-phenylacetamide
CID 110515314
N-[(E)-[3-chloro-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-3-methoxybenzamide
CID 126263181
N-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2,4-dimethoxybenzamide
CID 3999542
N-[(Z)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]-2-hydroxybenzamide
CID 110509511
ethyl N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]carbamate
CID 3793658
N'-[(Z)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)oxamide
CID 8931757
methyl N-[[4-[3-(3,4-dimethylphenoxy)propoxy]-3-ethoxyphenyl]methylideneamino]carbamate
CID 3633129

Frequently Asked Questions

What is the IUPAC name of methyl N-[[3-chloro-5-ethoxy-4-[3-(3-methoxyphenoxy)propoxy]phenyl]methylideneamino]carbamate?
The IUPAC name of methyl N-[[3-chloro-5-ethoxy-4-[3-(3-methoxyphenoxy)propoxy]phenyl]methylideneamino]carbamate (CID 3597102) is methyl N-[[3-chloro-5-ethoxy-4-[3-(3-methoxyphenoxy)propoxy]phenyl]methylideneamino]carbamate.
What is the SMILES notation for methyl N-[[3-chloro-5-ethoxy-4-[3-(3-methoxyphenoxy)propoxy]phenyl]methylideneamino]carbamate?
The canonical SMILES for methyl N-[[3-chloro-5-ethoxy-4-[3-(3-methoxyphenoxy)propoxy]phenyl]methylideneamino]carbamate is CCOc1cc(C=NNC(=O)OC)cc(Cl)c1OCCCOc1cccc(OC)c1.
What is the InChIKey of methyl N-[[3-chloro-5-ethoxy-4-[3-(3-methoxyphenoxy)propoxy]phenyl]methylideneamino]carbamate?
The InChIKey is YRCKEAFDJALTID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O6/c1-4-28-19-12-15(14-23-24-21(25)27-3)11-18(22)20(19)30-10-6-9-29-17-8-5-7-16(13-17)26-2/h5,7-8,11-14H,4,6,9-10H2,1-3H3,(H,24,25).
What are the key properties of methyl N-[[3-chloro-5-ethoxy-4-[3-(3-methoxyphenoxy)propoxy]phenyl]methylideneamino]carbamate?
methyl N-[[3-chloro-5-ethoxy-4-[3-(3-methoxyphenoxy)propoxy]phenyl]methylideneamino]carbamate has a molecular weight of 436.89 g/mol, XLogP of 4.29, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[3-chloro-5-ethoxy-4-[3-(3-methoxyphenoxy)propoxy]phenyl]methylideneamino]carbamate is sourced from PubChem (CID 3597102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).