1-[3-(dimethylamino)propyl]-3-[(2,3-dimethylphenoxy)methyl]urea

C15H25N3O2 — CID 108878398

IUPAC1-[3-(dimethylamino)propyl]-3-[(2,3-dimethylphenoxy)methyl]urea
SMILESCc1cccc(OCNC(=O)NCCCN(C)C)c1C
InChIInChI=1S/C15H25N3O2/c1-12-7-5-8-14(13(12)2)20-11-17-15(19)16-9-6-10-18(3)4/h5,7-8H,6,9-11H2,1-4H3,(H2,16,17,19)
InChIKeyLSBLWZCXBSBOKO-UHFFFAOYSA-N
MW279.38 g/mol
LogP1.89
Rot. Bonds7

About 1-[3-(dimethylamino)propyl]-3-[(2,3-dimethylphenoxy)methyl]urea

1-[3-(dimethylamino)propyl]-3-[(2,3-dimethylphenoxy)methyl]urea (PubChem CID 108878398) has the molecular formula C15H25N3O2 and a molecular weight of 279.38 g/mol. Its IUPAC name is 1-[3-(dimethylamino)propyl]-3-[(2,3-dimethylphenoxy)methyl]urea.

Molecular Properties

Compound Name1-[3-(dimethylamino)propyl]-3-[(2,3-dimethylphenoxy)methyl]urea
PubChem CID108878398
Molecular FormulaC15H25N3O2
Molecular Weight279.38 g/mol
Exact Mass279.19
IUPAC Name1-[3-(dimethylamino)propyl]-3-[(2,3-dimethylphenoxy)methyl]urea
SMILESCc1cccc(OCNC(=O)NCCCN(C)C)c1C
InChIInChI=1S/C15H25N3O2/c1-12-7-5-8-14(13(12)2)20-11-17-15(19)16-9-6-10-18(3)4/h5,7-8H,6,9-11H2,1-4H3,(H2,16,17,19)
InChIKeyLSBLWZCXBSBOKO-UHFFFAOYSA-N
XLogP1.89
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(dimethylamino)propyl]-3-[(2,4-dimethylphenoxy)methyl]urea
CID 108870723
1-[(2,3-dimethylphenoxy)methyl]-3-[2-(4-fluorophenyl)ethyl]urea
CID 108878491
1-[2-(2,3-dimethylphenoxy)ethyl]-3-pentylurea
CID 112973846
1-[2-(2-chlorophenyl)ethyl]-3-[(2,3-dimethylphenoxy)methyl]urea
CID 108878554
1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-[3-(dimethylamino)propyl]urea
CID 108877652
1-[2-(3,4-diethoxyphenyl)ethyl]-3-[(2,3-dimethylphenoxy)methyl]urea
CID 108878449
3-[3-(2,3-dimethylphenoxy)propylcarbamoyl-methylamino]propanoic acid
CID 122012189
1-[(2,3-dimethylphenoxy)methyl]-3-(1-hydroxy-2-methylpropan-2-yl)urea
CID 108878533
1-[(2,3-dimethylphenoxy)methyl]-3-(2-ethylphenyl)urea
CID 108878458
1-[(2,3-dimethylphenoxy)methyl]-3-[(3-fluorophenyl)methyl]urea
CID 108878547
1-[3-(dimethylamino)propyl]-3-[2-(4-methylphenoxy)ethyl]urea
CID 112970015
1-[(2,3-dimethylphenoxy)methyl]-3-(5-methyl-2-pyridinyl)urea
CID 108878565

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)propyl]-3-[(2,3-dimethylphenoxy)methyl]urea?
The IUPAC name of 1-[3-(dimethylamino)propyl]-3-[(2,3-dimethylphenoxy)methyl]urea (CID 108878398) is 1-[3-(dimethylamino)propyl]-3-[(2,3-dimethylphenoxy)methyl]urea.
What is the SMILES notation for 1-[3-(dimethylamino)propyl]-3-[(2,3-dimethylphenoxy)methyl]urea?
The canonical SMILES for 1-[3-(dimethylamino)propyl]-3-[(2,3-dimethylphenoxy)methyl]urea is Cc1cccc(OCNC(=O)NCCCN(C)C)c1C.
What is the InChIKey of 1-[3-(dimethylamino)propyl]-3-[(2,3-dimethylphenoxy)methyl]urea?
The InChIKey is LSBLWZCXBSBOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2/c1-12-7-5-8-14(13(12)2)20-11-17-15(19)16-9-6-10-18(3)4/h5,7-8H,6,9-11H2,1-4H3,(H2,16,17,19).
What are the key properties of 1-[3-(dimethylamino)propyl]-3-[(2,3-dimethylphenoxy)methyl]urea?
1-[3-(dimethylamino)propyl]-3-[(2,3-dimethylphenoxy)methyl]urea has a molecular weight of 279.38 g/mol, XLogP of 1.89, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)propyl]-3-[(2,3-dimethylphenoxy)methyl]urea is sourced from PubChem (CID 108878398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).