1-[3-chloro-2-(2-methoxyethoxy)phenyl]-3-[3-(N-methylanilino)propyl]urea

C20H26ClN3O3 — CID 60594806

IUPAC1-[3-chloro-2-(2-methoxyethoxy)phenyl]-3-[3-(N-methylanilino)propyl]urea
SMILESCOCCOc1c(Cl)cccc1NC(=O)NCCCN(C)c1ccccc1
InChIInChI=1S/C20H26ClN3O3/c1-24(16-8-4-3-5-9-16)13-7-12-22-20(25)23-18-11-6-10-17(21)19(18)27-15-14-26-2/h3-6,8-11H,7,12-15H2,1-2H3,(H2,22,23,25)
InChIKeyLGVBIDVRLMNTJO-UHFFFAOYSA-N
MW391.90 g/mol
LogP4.01
Rot. Bonds10

About 1-[3-chloro-2-(2-methoxyethoxy)phenyl]-3-[3-(N-methylanilino)propyl]urea

1-[3-chloro-2-(2-methoxyethoxy)phenyl]-3-[3-(N-methylanilino)propyl]urea (PubChem CID 60594806) has the molecular formula C20H26ClN3O3 and a molecular weight of 391.90 g/mol. Its IUPAC name is 1-[3-chloro-2-(2-methoxyethoxy)phenyl]-3-[3-(N-methylanilino)propyl]urea.

Molecular Properties

Compound Name1-[3-chloro-2-(2-methoxyethoxy)phenyl]-3-[3-(N-methylanilino)propyl]urea
PubChem CID60594806
Molecular FormulaC20H26ClN3O3
Molecular Weight391.90 g/mol
Exact Mass391.17
IUPAC Name1-[3-chloro-2-(2-methoxyethoxy)phenyl]-3-[3-(N-methylanilino)propyl]urea
SMILESCOCCOc1c(Cl)cccc1NC(=O)NCCCN(C)c1ccccc1
InChIInChI=1S/C20H26ClN3O3/c1-24(16-8-4-3-5-9-16)13-7-12-22-20(25)23-18-11-6-10-17(21)19(18)27-15-14-26-2/h3-6,8-11H,7,12-15H2,1-2H3,(H2,22,23,25)
InChIKeyLGVBIDVRLMNTJO-UHFFFAOYSA-N
XLogP4.01
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.90
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chloro-4-fluorophenyl)-3-[3-(N-methylanilino)propyl]urea
CID 52543085
1-[3-chloro-2-(dimethylamino)phenyl]-3-(2-methoxyethyl)urea
CID 47226452
1-(3-chloro-2-ethoxyphenyl)-3-(2-hydroxyethyl)urea
CID 47442366
1-[3-chloro-2-(2-methoxyethoxy)phenyl]-3-(4-phenylbutan-2-yl)urea
CID 60594908
2-amino-4-methoxy-N-[3-(N-methylanilino)propyl]butanamide
CID 62475149
1-(2,5-dimethylphenyl)-3-[3-(N-methylanilino)propyl]urea
CID 3822405
1-(3-methoxyphenyl)-3-[3-(N-methylanilino)propyl]urea
CID 51290296
2-methoxy-N-[2-methyl-3-[2-(N-methylanilino)ethylcarbamoylamino]phenyl]acetamide
CID 72888813
1-[3-(N-methylanilino)propyl]-3-(2-pyrazol-1-ylphenyl)urea
CID 52626682
1-[3-(N-methylanilino)propyl]-3-[2-(2-oxopyrrolidin-1-yl)phenyl]urea
CID 55698993
1-[3-chloro-2-(2-methoxyethoxy)phenyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea
CID 86851215
1-[3-(2-chlorophenoxy)propyl]-3-naphthalen-1-ylurea
CID 108883534

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-2-(2-methoxyethoxy)phenyl]-3-[3-(N-methylanilino)propyl]urea?
The IUPAC name of 1-[3-chloro-2-(2-methoxyethoxy)phenyl]-3-[3-(N-methylanilino)propyl]urea (CID 60594806) is 1-[3-chloro-2-(2-methoxyethoxy)phenyl]-3-[3-(N-methylanilino)propyl]urea.
What is the SMILES notation for 1-[3-chloro-2-(2-methoxyethoxy)phenyl]-3-[3-(N-methylanilino)propyl]urea?
The canonical SMILES for 1-[3-chloro-2-(2-methoxyethoxy)phenyl]-3-[3-(N-methylanilino)propyl]urea is COCCOc1c(Cl)cccc1NC(=O)NCCCN(C)c1ccccc1.
What is the InChIKey of 1-[3-chloro-2-(2-methoxyethoxy)phenyl]-3-[3-(N-methylanilino)propyl]urea?
The InChIKey is LGVBIDVRLMNTJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3O3/c1-24(16-8-4-3-5-9-16)13-7-12-22-20(25)23-18-11-6-10-17(21)19(18)27-15-14-26-2/h3-6,8-11H,7,12-15H2,1-2H3,(H2,22,23,25).
What are the key properties of 1-[3-chloro-2-(2-methoxyethoxy)phenyl]-3-[3-(N-methylanilino)propyl]urea?
1-[3-chloro-2-(2-methoxyethoxy)phenyl]-3-[3-(N-methylanilino)propyl]urea has a molecular weight of 391.90 g/mol, XLogP of 4.01, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-2-(2-methoxyethoxy)phenyl]-3-[3-(N-methylanilino)propyl]urea is sourced from PubChem (CID 60594806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).