1-(3-chloropropyl)-3-[2-(4-ethoxy-3-methoxyphenyl)ethyl]urea

C15H23ClN2O3 — CID 108891565

IUPAC1-(3-chloropropyl)-3-[2-(4-ethoxy-3-methoxyphenyl)ethyl]urea
SMILESCCOc1ccc(CCNC(=O)NCCCCl)cc1OC
InChIInChI=1S/C15H23ClN2O3/c1-3-21-13-6-5-12(11-14(13)20-2)7-10-18-15(19)17-9-4-8-16/h5-6,11H,3-4,7-10H2,1-2H3,(H2,17,18,19)
InChIKeyMRHDQBBGRUEUNK-UHFFFAOYSA-N
MW314.81 g/mol
LogP2.56
Rot. Bonds9

About 1-(3-chloropropyl)-3-[2-(4-ethoxy-3-methoxyphenyl)ethyl]urea

1-(3-chloropropyl)-3-[2-(4-ethoxy-3-methoxyphenyl)ethyl]urea (PubChem CID 108891565) has the molecular formula C15H23ClN2O3 and a molecular weight of 314.81 g/mol. Its IUPAC name is 1-(3-chloropropyl)-3-[2-(4-ethoxy-3-methoxyphenyl)ethyl]urea.

Molecular Properties

Compound Name1-(3-chloropropyl)-3-[2-(4-ethoxy-3-methoxyphenyl)ethyl]urea
PubChem CID108891565
Molecular FormulaC15H23ClN2O3
Molecular Weight314.81 g/mol
Exact Mass314.14
IUPAC Name1-(3-chloropropyl)-3-[2-(4-ethoxy-3-methoxyphenyl)ethyl]urea
SMILESCCOc1ccc(CCNC(=O)NCCCCl)cc1OC
InChIInChI=1S/C15H23ClN2O3/c1-3-21-13-6-5-12(11-14(13)20-2)7-10-18-15(19)17-9-4-8-16/h5-6,11H,3-4,7-10H2,1-2H3,(H2,17,18,19)
InChIKeyMRHDQBBGRUEUNK-UHFFFAOYSA-N
XLogP2.56
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.81
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[2-(4-ethoxy-3-methoxyphenyl)ethylcarbamoylamino]hexanoic acid
CID 108891543
methyl 3-[2-(4-ethoxy-3-methoxyphenyl)ethylcarbamoylamino]propanoate
CID 108891767
1-butyl-3-[2-(3,4-diethoxyphenyl)ethyl]urea
CID 108888179
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(2-ethoxyphenoxy)methyl]urea
CID 108877150
1-[2-(4-ethoxy-3-methoxyphenyl)ethyl]-3-(2-hydroxypropyl)urea
CID 108891611
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-ethoxy-3-methoxyphenyl)propanamide
CID 19221763
1-[2-(4-chlorophenyl)ethyl]-3-[2-(3,4-diethoxyphenyl)ethyl]urea
CID 108891954
1-[2-(3,4-diethoxyphenyl)ethyl]-3-(methoxymethyl)urea
CID 108893630
3-(3,4-diethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 38001101
1-[2-(4-ethoxy-3-methoxyphenyl)ethyl]-3-[(3-methylphenyl)methyl]urea
CID 3705348
1-[2-(4-chlorophenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 108891453
2-(3-ethoxy-4-methoxyphenyl)ethylcarbamic acid
CID 16638088

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloropropyl)-3-[2-(4-ethoxy-3-methoxyphenyl)ethyl]urea?
The IUPAC name of 1-(3-chloropropyl)-3-[2-(4-ethoxy-3-methoxyphenyl)ethyl]urea (CID 108891565) is 1-(3-chloropropyl)-3-[2-(4-ethoxy-3-methoxyphenyl)ethyl]urea.
What is the SMILES notation for 1-(3-chloropropyl)-3-[2-(4-ethoxy-3-methoxyphenyl)ethyl]urea?
The canonical SMILES for 1-(3-chloropropyl)-3-[2-(4-ethoxy-3-methoxyphenyl)ethyl]urea is CCOc1ccc(CCNC(=O)NCCCCl)cc1OC.
What is the InChIKey of 1-(3-chloropropyl)-3-[2-(4-ethoxy-3-methoxyphenyl)ethyl]urea?
The InChIKey is MRHDQBBGRUEUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2O3/c1-3-21-13-6-5-12(11-14(13)20-2)7-10-18-15(19)17-9-4-8-16/h5-6,11H,3-4,7-10H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-(3-chloropropyl)-3-[2-(4-ethoxy-3-methoxyphenyl)ethyl]urea?
1-(3-chloropropyl)-3-[2-(4-ethoxy-3-methoxyphenyl)ethyl]urea has a molecular weight of 314.81 g/mol, XLogP of 2.56, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloropropyl)-3-[2-(4-ethoxy-3-methoxyphenyl)ethyl]urea is sourced from PubChem (CID 108891565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).