1-(2-chloroethyl)-3-[4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]urea

C20H23ClN2O4 — CID 122181272

IUPAC1-(2-chloroethyl)-3-[4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]urea
SMILESCOc1cc(/C=C/c2ccc(NC(=O)NCCCl)cc2)cc(OC)c1OC
InChIInChI=1S/C20H23ClN2O4/c1-25-17-12-15(13-18(26-2)19(17)27-3)5-4-14-6-8-16(9-7-14)23-20(24)22-11-10-21/h4-9,12-13H,10-11H2,1-3H3,(H2,22,23,24)/b5-4+
InChIKeyQIUGSQOYQJHXAQ-SNAWJCMRSA-N
MW390.87 g/mol
LogP4.24
Rot. Bonds8

About 1-(2-chloroethyl)-3-[4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]urea

1-(2-chloroethyl)-3-[4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]urea (PubChem CID 122181272) has the molecular formula C20H23ClN2O4 and a molecular weight of 390.87 g/mol. Its IUPAC name is 1-(2-chloroethyl)-3-[4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]urea.

Molecular Properties

Compound Name1-(2-chloroethyl)-3-[4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]urea
PubChem CID122181272
Molecular FormulaC20H23ClN2O4
Molecular Weight390.87 g/mol
Exact Mass390.13
IUPAC Name1-(2-chloroethyl)-3-[4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]urea
SMILESCOc1cc(/C=C/c2ccc(NC(=O)NCCCl)cc2)cc(OC)c1OC
InChIInChI=1S/C20H23ClN2O4/c1-25-17-12-15(13-18(26-2)19(17)27-3)5-4-14-6-8-16(9-7-14)23-20(24)22-11-10-21/h4-9,12-13H,10-11H2,1-3H3,(H2,22,23,24)/b5-4+
InChIKeyQIUGSQOYQJHXAQ-SNAWJCMRSA-N
XLogP4.24
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.87
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(3,4,5-trimethoxyphenyl)-N-[4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135359711
(E)-3-(3-amino-4-methoxyphenyl)-N-[4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135359458
1-(2-chloroethyl)-3-(3,4-dimethylphenyl)urea
CID 10105129
(E)-3-(3-hydroxyphenyl)-N-[4-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135360057
(E)-N-(4-acetamidophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 6212261
N-[4-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]phenyl]acetamide
CID 141461725
4-(2-chloroethylcarbamoylamino)-N-(2-methoxyphenyl)benzamide
CID 2344102
1-butyl-3-(3,4,5-trimethoxyphenyl)urea
CID 47103391
1-(6-chlorohexyl)-3-[4-(2-phenylethenyl)phenyl]urea
CID 5240562
1-(3-methylbutyl)-3-(3,4,5-trimethoxyphenyl)urea
CID 51712129
1-pentyl-3-(3,4,5-trimethoxyphenyl)urea
CID 51290149
1-(4-iodophenyl)-3-[(3,4,5-trimethoxyphenyl)methyl]urea
CID 3547094

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-3-[4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]urea?
The IUPAC name of 1-(2-chloroethyl)-3-[4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]urea (CID 122181272) is 1-(2-chloroethyl)-3-[4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]urea.
What is the SMILES notation for 1-(2-chloroethyl)-3-[4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]urea?
The canonical SMILES for 1-(2-chloroethyl)-3-[4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]urea is COc1cc(/C=C/c2ccc(NC(=O)NCCCl)cc2)cc(OC)c1OC.
What is the InChIKey of 1-(2-chloroethyl)-3-[4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]urea?
The InChIKey is QIUGSQOYQJHXAQ-SNAWJCMRSA-N. The full InChI is InChI=1S/C20H23ClN2O4/c1-25-17-12-15(13-18(26-2)19(17)27-3)5-4-14-6-8-16(9-7-14)23-20(24)22-11-10-21/h4-9,12-13H,10-11H2,1-3H3,(H2,22,23,24)/b5-4+.
What are the key properties of 1-(2-chloroethyl)-3-[4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]urea?
1-(2-chloroethyl)-3-[4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]urea has a molecular weight of 390.87 g/mol, XLogP of 4.24, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-3-[4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]urea is sourced from PubChem (CID 122181272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).