1-[1-(3,4-dimethoxyphenyl)ethyl]-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea

C22H25N3O5 — CID 108889393

IUPAC1-[1-(3,4-dimethoxyphenyl)ethyl]-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea
SMILESCOc1ccc(C(C)NC(=O)NCCCN2C(=O)c3ccccc3C2=O)cc1OC
InChIInChI=1S/C22H25N3O5/c1-14(15-9-10-18(29-2)19(13-15)30-3)24-22(28)23-11-6-12-25-20(26)16-7-4-5-8-17(16)21(25)27/h4-5,7-10,13-14H,6,11-12H2,1-3H3,(H2,23,24,28)
InChIKeyDNLVIULBFKCTEJ-UHFFFAOYSA-N
MW411.46 g/mol
LogP2.75
Rot. Bonds8

About 1-[1-(3,4-dimethoxyphenyl)ethyl]-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea

1-[1-(3,4-dimethoxyphenyl)ethyl]-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea (PubChem CID 108889393) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is 1-[1-(3,4-dimethoxyphenyl)ethyl]-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea.

Molecular Properties

Compound Name1-[1-(3,4-dimethoxyphenyl)ethyl]-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea
PubChem CID108889393
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC Name1-[1-(3,4-dimethoxyphenyl)ethyl]-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea
SMILESCOc1ccc(C(C)NC(=O)NCCCN2C(=O)c3ccccc3C2=O)cc1OC
InChIInChI=1S/C22H25N3O5/c1-14(15-9-10-18(29-2)19(13-15)30-3)24-22(28)23-11-6-12-25-20(26)16-7-4-5-8-17(16)21(25)27/h4-5,7-10,13-14H,6,11-12H2,1-3H3,(H2,23,24,28)
InChIKeyDNLVIULBFKCTEJ-UHFFFAOYSA-N
XLogP2.75
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-(1-phenylethyl)urea
CID 108889374
1-[1-(3,4-dimethoxyphenyl)ethyl]-3-(2-phenoxyethyl)urea
CID 108886994
1-[1-(3,4-dimethoxyphenyl)ethyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea
CID 55792466
1-[1-(3,4-dimethoxyphenyl)ethyl]-3-[(2-methoxyphenoxy)methyl]urea
CID 108892136
1-[1-(4-methoxyphenyl)ethyl]-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
CID 108890138
1-benzhydryl-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea
CID 108889375
1-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-(2-methoxyethyl)urea
CID 108889356
1-[1-(3,4-dimethoxyphenyl)ethyl]-3-[2-(2,6-dimethylmorpholin-4-yl)ethyl]urea
CID 55793848
1-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(3-pyrazol-1-ylpropyl)urea
CID 94168661
1-[2-(4-bromophenyl)ethyl]-3-[1-(3,4-dimethoxyphenyl)ethyl]urea
CID 108902279
1-butan-2-yl-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea
CID 108874830
N-[(3,4-dimethoxyphenyl)methyl]-2-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]propanamide
CID 46643233

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-dimethoxyphenyl)ethyl]-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea?
The IUPAC name of 1-[1-(3,4-dimethoxyphenyl)ethyl]-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea (CID 108889393) is 1-[1-(3,4-dimethoxyphenyl)ethyl]-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea.
What is the SMILES notation for 1-[1-(3,4-dimethoxyphenyl)ethyl]-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea?
The canonical SMILES for 1-[1-(3,4-dimethoxyphenyl)ethyl]-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea is COc1ccc(C(C)NC(=O)NCCCN2C(=O)c3ccccc3C2=O)cc1OC.
What is the InChIKey of 1-[1-(3,4-dimethoxyphenyl)ethyl]-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea?
The InChIKey is DNLVIULBFKCTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-14(15-9-10-18(29-2)19(13-15)30-3)24-22(28)23-11-6-12-25-20(26)16-7-4-5-8-17(16)21(25)27/h4-5,7-10,13-14H,6,11-12H2,1-3H3,(H2,23,24,28).
What are the key properties of 1-[1-(3,4-dimethoxyphenyl)ethyl]-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea?
1-[1-(3,4-dimethoxyphenyl)ethyl]-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea has a molecular weight of 411.46 g/mol, XLogP of 2.75, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-dimethoxyphenyl)ethyl]-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea is sourced from PubChem (CID 108889393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).