ethyl N-[[5-chloro-2-[3-(4-chlorophenoxy)propoxy]phenyl]methylideneamino]carbamate

C19H20Cl2N2O4 — CID 5142623

IUPACethyl N-[[5-chloro-2-[3-(4-chlorophenoxy)propoxy]phenyl]methylideneamino]carbamate
SMILESCCOC(=O)NN=Cc1cc(Cl)ccc1OCCCOc1ccc(Cl)cc1
InChIInChI=1S/C19H20Cl2N2O4/c1-2-25-19(24)23-22-13-14-12-16(21)6-9-18(14)27-11-3-10-26-17-7-4-15(20)5-8-17/h4-9,12-13H,2-3,10-11H2,1H3,(H,23,24)
InChIKeyDJWJYENLOPMZOT-UHFFFAOYSA-N
MW411.29 g/mol
LogP4.92
Rot. Bonds9

About ethyl N-[[5-chloro-2-[3-(4-chlorophenoxy)propoxy]phenyl]methylideneamino]carbamate

ethyl N-[[5-chloro-2-[3-(4-chlorophenoxy)propoxy]phenyl]methylideneamino]carbamate (PubChem CID 5142623) has the molecular formula C19H20Cl2N2O4 and a molecular weight of 411.29 g/mol. Its IUPAC name is ethyl N-[[5-chloro-2-[3-(4-chlorophenoxy)propoxy]phenyl]methylideneamino]carbamate.

Molecular Properties

Compound Nameethyl N-[[5-chloro-2-[3-(4-chlorophenoxy)propoxy]phenyl]methylideneamino]carbamate
PubChem CID5142623
Molecular FormulaC19H20Cl2N2O4
Molecular Weight411.29 g/mol
Exact Mass410.08
IUPAC Nameethyl N-[[5-chloro-2-[3-(4-chlorophenoxy)propoxy]phenyl]methylideneamino]carbamate
SMILESCCOC(=O)NN=Cc1cc(Cl)ccc1OCCCOc1ccc(Cl)cc1
InChIInChI=1S/C19H20Cl2N2O4/c1-2-25-19(24)23-22-13-14-12-16(21)6-9-18(14)27-11-3-10-26-17-7-4-15(20)5-8-17/h4-9,12-13H,2-3,10-11H2,1H3,(H,23,24)
InChIKeyDJWJYENLOPMZOT-UHFFFAOYSA-N
XLogP4.92
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.29
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

[[5-chloro-2-[3-(4-chloro-3-methylphenoxy)propoxy]phenyl]methylideneamino]urea
CID 3559416
[(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]urea
CID 5426098
N-[(E)-(5-chloro-2-ethoxyphenyl)methylideneamino]-4-ethoxybenzamide
CID 17246115
methyl N-[[5-chloro-2-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylideneamino]carbamate
CID 3550779
ethyl N-[(Z)-(5-bromo-2-propoxyphenyl)methylideneamino]carbamate
CID 9076112
4-chloro-N-[(5-chloro-2-octoxyphenyl)methylideneamino]benzamide
CID 3312356
N-[(E)-(5-chloro-2-prop-2-enoxyphenyl)methylideneamino]-4-propoxybenzamide
CID 133169698
[(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]thiourea
CID 5412812
N-[(E)-[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-4-ethoxybenzamide
CID 17246366
N-[(E)-[5-chloro-2-[3-(2-methoxyphenoxy)propoxy]phenyl]methylideneamino]acetamide
CID 45146402
methyl N-[(Z)-[3-chloro-4-[3-(4-chlorophenoxy)propoxy]-5-ethoxyphenyl]methylideneamino]carbamate
CID 6300387
1-[[5-chloro-2-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]methylideneamino]-3-ethylthiourea
CID 2203820

Frequently Asked Questions

What is the IUPAC name of ethyl N-[[5-chloro-2-[3-(4-chlorophenoxy)propoxy]phenyl]methylideneamino]carbamate?
The IUPAC name of ethyl N-[[5-chloro-2-[3-(4-chlorophenoxy)propoxy]phenyl]methylideneamino]carbamate (CID 5142623) is ethyl N-[[5-chloro-2-[3-(4-chlorophenoxy)propoxy]phenyl]methylideneamino]carbamate.
What is the SMILES notation for ethyl N-[[5-chloro-2-[3-(4-chlorophenoxy)propoxy]phenyl]methylideneamino]carbamate?
The canonical SMILES for ethyl N-[[5-chloro-2-[3-(4-chlorophenoxy)propoxy]phenyl]methylideneamino]carbamate is CCOC(=O)NN=Cc1cc(Cl)ccc1OCCCOc1ccc(Cl)cc1.
What is the InChIKey of ethyl N-[[5-chloro-2-[3-(4-chlorophenoxy)propoxy]phenyl]methylideneamino]carbamate?
The InChIKey is DJWJYENLOPMZOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N2O4/c1-2-25-19(24)23-22-13-14-12-16(21)6-9-18(14)27-11-3-10-26-17-7-4-15(20)5-8-17/h4-9,12-13H,2-3,10-11H2,1H3,(H,23,24).
What are the key properties of ethyl N-[[5-chloro-2-[3-(4-chlorophenoxy)propoxy]phenyl]methylideneamino]carbamate?
ethyl N-[[5-chloro-2-[3-(4-chlorophenoxy)propoxy]phenyl]methylideneamino]carbamate has a molecular weight of 411.29 g/mol, XLogP of 4.92, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[5-chloro-2-[3-(4-chlorophenoxy)propoxy]phenyl]methylideneamino]carbamate is sourced from PubChem (CID 5142623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).