1-[5-(2,5-dimethylphenoxy)pentanoylamino]-3-methylurea

C15H23N3O3 — CID 47897550

IUPAC1-[5-(2,5-dimethylphenoxy)pentanoylamino]-3-methylurea
SMILESCNC(=O)NNC(=O)CCCCOc1cc(C)ccc1C
InChIInChI=1S/C15H23N3O3/c1-11-7-8-12(2)13(10-11)21-9-5-4-6-14(19)17-18-15(20)16-3/h7-8,10H,4-6,9H2,1-3H3,(H,17,19)(H2,16,18,20)
InChIKeyJTKJMHKSAFGRRM-UHFFFAOYSA-N
MW293.37 g/mol
LogP1.81
Rot. Bonds6

About 1-[5-(2,5-dimethylphenoxy)pentanoylamino]-3-methylurea

1-[5-(2,5-dimethylphenoxy)pentanoylamino]-3-methylurea (PubChem CID 47897550) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is 1-[5-(2,5-dimethylphenoxy)pentanoylamino]-3-methylurea.

Molecular Properties

Compound Name1-[5-(2,5-dimethylphenoxy)pentanoylamino]-3-methylurea
PubChem CID47897550
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Name1-[5-(2,5-dimethylphenoxy)pentanoylamino]-3-methylurea
SMILESCNC(=O)NNC(=O)CCCCOc1cc(C)ccc1C
InChIInChI=1S/C15H23N3O3/c1-11-7-8-12(2)13(10-11)21-9-5-4-6-14(19)17-18-15(20)16-3/h7-8,10H,4-6,9H2,1-3H3,(H,17,19)(H2,16,18,20)
InChIKeyJTKJMHKSAFGRRM-UHFFFAOYSA-N
XLogP1.81
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-(2,5-dimethylphenoxy)-N-[2-(methylamino)ethyl]pentanamide
CID 119500786
7-(2,5-dimethylphenoxy)heptanoic acid
CID 39353078
5-(2,5-dimethylphenoxy)-N'-hexanoyl-2,2-dimethylpentanehydrazide
CID 54784103
6-(2,5-dimethylphenoxy)-2-oxohexanoic acid
CID 57182380
(2S)-2-[5-(2,5-dimethylphenoxy)pentanoylamino]-3-methylbutanoic acid
CID 119359679
N-(cyclobutylmethyl)-5-(2,5-dimethylphenoxy)pentanamide
CID 47723201
N'-[3-(2,5-dimethylphenoxy)propanoyl]benzohydrazide
CID 7780022
3-(2,5-dimethylphenoxy)-N-methylpropan-1-amine
CID 23010535
5-(2,5-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]pentanamide
CID 94808949
N'-(2-chloroacetyl)-2-(2,5-dimethylphenoxy)acetohydrazide
CID 166414788
N'-[2-(2,5-dimethylphenoxy)acetyl]-2-methoxyacetohydrazide
CID 47102429
3-(2,5-dimethylphenoxy)-N-propylpropanamide
CID 60637796

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,5-dimethylphenoxy)pentanoylamino]-3-methylurea?
The IUPAC name of 1-[5-(2,5-dimethylphenoxy)pentanoylamino]-3-methylurea (CID 47897550) is 1-[5-(2,5-dimethylphenoxy)pentanoylamino]-3-methylurea.
What is the SMILES notation for 1-[5-(2,5-dimethylphenoxy)pentanoylamino]-3-methylurea?
The canonical SMILES for 1-[5-(2,5-dimethylphenoxy)pentanoylamino]-3-methylurea is CNC(=O)NNC(=O)CCCCOc1cc(C)ccc1C.
What is the InChIKey of 1-[5-(2,5-dimethylphenoxy)pentanoylamino]-3-methylurea?
The InChIKey is JTKJMHKSAFGRRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-11-7-8-12(2)13(10-11)21-9-5-4-6-14(19)17-18-15(20)16-3/h7-8,10H,4-6,9H2,1-3H3,(H,17,19)(H2,16,18,20).
What are the key properties of 1-[5-(2,5-dimethylphenoxy)pentanoylamino]-3-methylurea?
1-[5-(2,5-dimethylphenoxy)pentanoylamino]-3-methylurea has a molecular weight of 293.37 g/mol, XLogP of 1.81, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,5-dimethylphenoxy)pentanoylamino]-3-methylurea is sourced from PubChem (CID 47897550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).