1,3-bis[3-(2-methylpropoxy)phenyl]urea

C21H28N2O3 — CID 17170442

IUPAC1,3-bis[3-(2-methylpropoxy)phenyl]urea
SMILESCC(C)COc1cccc(NC(=O)Nc2cccc(OCC(C)C)c2)c1
InChIInChI=1S/C21H28N2O3/c1-15(2)13-25-19-9-5-7-17(11-19)22-21(24)23-18-8-6-10-20(12-18)26-14-16(3)4/h5-12,15-16H,13-14H2,1-4H3,(H2,22,23,24)
InChIKeyITAOWDGOGJLSPA-UHFFFAOYSA-N
MW356.47 g/mol
LogP5.40
Rot. Bonds8

About 1,3-bis[3-(2-methylpropoxy)phenyl]urea

1,3-bis[3-(2-methylpropoxy)phenyl]urea (PubChem CID 17170442) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is 1,3-bis[3-(2-methylpropoxy)phenyl]urea.

Molecular Properties

Compound Name1,3-bis[3-(2-methylpropoxy)phenyl]urea
PubChem CID17170442
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name1,3-bis[3-(2-methylpropoxy)phenyl]urea
SMILESCC(C)COc1cccc(NC(=O)Nc2cccc(OCC(C)C)c2)c1
InChIInChI=1S/C21H28N2O3/c1-15(2)13-25-19-9-5-7-17(11-19)22-21(24)23-18-8-6-10-20(12-18)26-14-16(3)4/h5-12,15-16H,13-14H2,1-4H3,(H2,22,23,24)
InChIKeyITAOWDGOGJLSPA-UHFFFAOYSA-N
XLogP5.40
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.47
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(2-methylpropoxy)phenyl]acetamide
CID 23343374
3-[3-(2-methylpropoxy)anilino]-3-oxopropanoic acid
CID 62230040
ethyl N-[3-(2-methylpropoxy)phenyl]carbamate
CID 60643144
4-(2-methylpropoxy)-N-[3-(2-methylpropoxy)phenyl]benzamide
CID 17079614
methyl 4-[3-(2-methylpropoxy)anilino]-4-oxobutanoate
CID 17079568
2-hydroxyethyl N-[3-(2-methylpropoxy)phenyl]carbamate
CID 79346235
2-amino-3-methyl-N-[3-(2-methylpropoxy)phenyl]butanamide;hydrochloride
CID 119284740
2-anilino-N-[3-(2-methylpropoxy)phenyl]acetamide
CID 54810289
(2S)-2-amino-3-methyl-N-[3-(2-methylpropoxy)phenyl]butanamide;hydrochloride
CID 119284742
(2R)-2-amino-4-methyl-N-[3-(2-methylpropoxy)phenyl]pentanamide
CID 39378942
ethyl 3-[3-(2-methylpropoxy)anilino]-3-oxopropanoate
CID 17097553
2-amino-3,3-dimethyl-N-[3-(2-methylpropoxy)phenyl]butanamide
CID 76887829

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[3-(2-methylpropoxy)phenyl]urea?
The IUPAC name of 1,3-bis[3-(2-methylpropoxy)phenyl]urea (CID 17170442) is 1,3-bis[3-(2-methylpropoxy)phenyl]urea.
What is the SMILES notation for 1,3-bis[3-(2-methylpropoxy)phenyl]urea?
The canonical SMILES for 1,3-bis[3-(2-methylpropoxy)phenyl]urea is CC(C)COc1cccc(NC(=O)Nc2cccc(OCC(C)C)c2)c1.
What is the InChIKey of 1,3-bis[3-(2-methylpropoxy)phenyl]urea?
The InChIKey is ITAOWDGOGJLSPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-15(2)13-25-19-9-5-7-17(11-19)22-21(24)23-18-8-6-10-20(12-18)26-14-16(3)4/h5-12,15-16H,13-14H2,1-4H3,(H2,22,23,24).
What are the key properties of 1,3-bis[3-(2-methylpropoxy)phenyl]urea?
1,3-bis[3-(2-methylpropoxy)phenyl]urea has a molecular weight of 356.47 g/mol, XLogP of 5.40, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[3-(2-methylpropoxy)phenyl]urea is sourced from PubChem (CID 17170442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).