1-(2,6-dimethylphenyl)-3-[3-(propylideneamino)propyl]urea

C15H23N3O — CID 54185087

IUPAC1-(2,6-dimethylphenyl)-3-[3-(propylideneamino)propyl]urea
SMILESCC/C=N/CCCNC(=O)Nc1c(C)cccc1C
InChIInChI=1S/C15H23N3O/c1-4-9-16-10-6-11-17-15(19)18-14-12(2)7-5-8-13(14)3/h5,7-9H,4,6,10-11H2,1-3H3,(H2,17,18,19)/b16-9+
InChIKeyPENZXEHPPLALET-CXUHLZMHSA-N
MW261.37 g/mol
LogP3.30
Rot. Bonds6

About 1-(2,6-dimethylphenyl)-3-[3-(propylideneamino)propyl]urea

1-(2,6-dimethylphenyl)-3-[3-(propylideneamino)propyl]urea (PubChem CID 54185087) has the molecular formula C15H23N3O and a molecular weight of 261.37 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-3-[3-(propylideneamino)propyl]urea.

Molecular Properties

Compound Name1-(2,6-dimethylphenyl)-3-[3-(propylideneamino)propyl]urea
PubChem CID54185087
Molecular FormulaC15H23N3O
Molecular Weight261.37 g/mol
Exact Mass261.18
IUPAC Name1-(2,6-dimethylphenyl)-3-[3-(propylideneamino)propyl]urea
SMILESCC/C=N/CCCNC(=O)Nc1c(C)cccc1C
InChIInChI=1S/C15H23N3O/c1-4-9-16-10-6-11-17-15(19)18-14-12(2)7-5-8-13(14)3/h5,7-9H,4,6,10-11H2,1-3H3,(H2,17,18,19)/b16-9+
InChIKeyPENZXEHPPLALET-CXUHLZMHSA-N
XLogP3.30
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-(3-chloropropyl)-3-(2,6-dimethylphenyl)urea
CID 13326597
1-butyl-3-(2-ethyl-6-methylphenyl)urea
CID 4278345
1-(2,6-dimethylphenyl)-3-(2-fluoroethyl)urea
CID 59778684
1-[3-(cyclopropylmethoxy)propyl]-3-(2,6-dimethylphenyl)urea
CID 47133545
1-(N'-butylcarbamimidoyl)-3-(2,6-dimethylphenyl)urea
CID 13023382
1-(2-chloro-6-methylphenyl)-3-[3-(dimethylamino)propyl]urea;hydrochloride
CID 3060919
2-[(2,6-dimethylphenyl)carbamoylamino]-N-ethylacetamide
CID 86987364
3-methyl-2-(propylcarbamoylamino)benzoic acid
CID 28785842
1-(2,6-diethylphenyl)-3-[3-(2-methylphenoxy)propyl]urea
CID 108883771
1-[3-(2-chlorophenoxy)propyl]-3-(2,6-dimethylphenyl)urea
CID 108883611
1-(2,6-dimethylphenyl)-3-[2-(4-ethoxyphenoxy)ethyl]urea
CID 112973189
4-[(2-chloro-6-methylphenyl)carbamoylamino]butanoic acid
CID 66252746

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylphenyl)-3-[3-(propylideneamino)propyl]urea?
The IUPAC name of 1-(2,6-dimethylphenyl)-3-[3-(propylideneamino)propyl]urea (CID 54185087) is 1-(2,6-dimethylphenyl)-3-[3-(propylideneamino)propyl]urea.
What is the SMILES notation for 1-(2,6-dimethylphenyl)-3-[3-(propylideneamino)propyl]urea?
The canonical SMILES for 1-(2,6-dimethylphenyl)-3-[3-(propylideneamino)propyl]urea is CC/C=N/CCCNC(=O)Nc1c(C)cccc1C.
What is the InChIKey of 1-(2,6-dimethylphenyl)-3-[3-(propylideneamino)propyl]urea?
The InChIKey is PENZXEHPPLALET-CXUHLZMHSA-N. The full InChI is InChI=1S/C15H23N3O/c1-4-9-16-10-6-11-17-15(19)18-14-12(2)7-5-8-13(14)3/h5,7-9H,4,6,10-11H2,1-3H3,(H2,17,18,19)/b16-9+.
What are the key properties of 1-(2,6-dimethylphenyl)-3-[3-(propylideneamino)propyl]urea?
1-(2,6-dimethylphenyl)-3-[3-(propylideneamino)propyl]urea has a molecular weight of 261.37 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylphenyl)-3-[3-(propylideneamino)propyl]urea is sourced from PubChem (CID 54185087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).