1-(3-chloropropyl)-3-[(4-methylphenoxy)methyl]urea

C12H17ClN2O2 — CID 108892893

IUPAC1-(3-chloropropyl)-3-[(4-methylphenoxy)methyl]urea
SMILESCc1ccc(OCNC(=O)NCCCCl)cc1
InChIInChI=1S/C12H17ClN2O2/c1-10-3-5-11(6-4-10)17-9-15-12(16)14-8-2-7-13/h3-6H,2,7-9H2,1H3,(H2,14,15,16)
InChIKeyMZMVZWTYDSLOJC-UHFFFAOYSA-N
MW256.73 g/mol
LogP2.26
Rot. Bonds6

About 1-(3-chloropropyl)-3-[(4-methylphenoxy)methyl]urea

1-(3-chloropropyl)-3-[(4-methylphenoxy)methyl]urea (PubChem CID 108892893) has the molecular formula C12H17ClN2O2 and a molecular weight of 256.73 g/mol. Its IUPAC name is 1-(3-chloropropyl)-3-[(4-methylphenoxy)methyl]urea.

Molecular Properties

Compound Name1-(3-chloropropyl)-3-[(4-methylphenoxy)methyl]urea
PubChem CID108892893
Molecular FormulaC12H17ClN2O2
Molecular Weight256.73 g/mol
Exact Mass256.10
IUPAC Name1-(3-chloropropyl)-3-[(4-methylphenoxy)methyl]urea
SMILESCc1ccc(OCNC(=O)NCCCCl)cc1
InChIInChI=1S/C12H17ClN2O2/c1-10-3-5-11(6-4-10)17-9-15-12(16)14-8-2-7-13/h3-6H,2,7-9H2,1H3,(H2,14,15,16)
InChIKeyMZMVZWTYDSLOJC-UHFFFAOYSA-N
XLogP2.26
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1,3-bis[4-(4-methylphenoxy)butyl]urea
CID 47093546
1-(2-chloroethyl)-3-[(4-ethoxyphenoxy)methyl]urea
CID 108890702
1-[(4-ethoxyphenoxy)methyl]-3-[2-(4-methylphenyl)ethyl]urea
CID 108890945
1-[2-(4-fluorophenyl)ethyl]-3-[(4-methylphenoxy)methyl]urea
CID 108893063
ethyl 2-[(4-methylphenoxy)methylcarbamoylamino]acetate
CID 108893109
1-butyl-3-(phenoxymethyl)urea
CID 108888779
1-[(4-methylphenoxy)methyl]-3-(2-piperazin-1-ylethyl)urea
CID 108892918
1-[3-(dimethylamino)propyl]-3-[2-(4-methylphenoxy)ethyl]urea
CID 112970015
1-ethyl-3-[2-(4-methylphenoxy)ethyl]urea
CID 47103272
1-[(4-methylphenoxy)methyl]-3-(2,4,6-trimethylphenyl)urea
CID 108892885
1-[(3,4-dimethylphenoxy)methyl]-3-(3-methoxypropyl)urea
CID 108879016
6-[(4-ethoxyphenoxy)methylcarbamoylamino]hexanoic acid
CID 108890677

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloropropyl)-3-[(4-methylphenoxy)methyl]urea?
The IUPAC name of 1-(3-chloropropyl)-3-[(4-methylphenoxy)methyl]urea (CID 108892893) is 1-(3-chloropropyl)-3-[(4-methylphenoxy)methyl]urea.
What is the SMILES notation for 1-(3-chloropropyl)-3-[(4-methylphenoxy)methyl]urea?
The canonical SMILES for 1-(3-chloropropyl)-3-[(4-methylphenoxy)methyl]urea is Cc1ccc(OCNC(=O)NCCCCl)cc1.
What is the InChIKey of 1-(3-chloropropyl)-3-[(4-methylphenoxy)methyl]urea?
The InChIKey is MZMVZWTYDSLOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O2/c1-10-3-5-11(6-4-10)17-9-15-12(16)14-8-2-7-13/h3-6H,2,7-9H2,1H3,(H2,14,15,16).
What are the key properties of 1-(3-chloropropyl)-3-[(4-methylphenoxy)methyl]urea?
1-(3-chloropropyl)-3-[(4-methylphenoxy)methyl]urea has a molecular weight of 256.73 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloropropyl)-3-[(4-methylphenoxy)methyl]urea is sourced from PubChem (CID 108892893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).