1-[5-(methylamino)-6-oxoheptyl]-3-(2-methylphenyl)urea

C16H25N3O2 — CID 123643800

IUPAC1-[5-(methylamino)-6-oxoheptyl]-3-(2-methylphenyl)urea
SMILESCNC(CCCCNC(=O)Nc1ccccc1C)C(C)=O
InChIInChI=1S/C16H25N3O2/c1-12-8-4-5-9-14(12)19-16(21)18-11-7-6-10-15(17-3)13(2)20/h4-5,8-9,15,17H,6-7,10-11H2,1-3H3,(H2,18,19,21)
InChIKeyABDMEKBEYJBESX-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.46
Rot. Bonds8

About 1-[5-(methylamino)-6-oxoheptyl]-3-(2-methylphenyl)urea

1-[5-(methylamino)-6-oxoheptyl]-3-(2-methylphenyl)urea (PubChem CID 123643800) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is 1-[5-(methylamino)-6-oxoheptyl]-3-(2-methylphenyl)urea.

Molecular Properties

Compound Name1-[5-(methylamino)-6-oxoheptyl]-3-(2-methylphenyl)urea
PubChem CID123643800
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC Name1-[5-(methylamino)-6-oxoheptyl]-3-(2-methylphenyl)urea
SMILESCNC(CCCCNC(=O)Nc1ccccc1C)C(C)=O
InChIInChI=1S/C16H25N3O2/c1-12-8-4-5-9-14(12)19-16(21)18-11-7-6-10-15(17-3)13(2)20/h4-5,8-9,15,17H,6-7,10-11H2,1-3H3,(H2,18,19,21)
InChIKeyABDMEKBEYJBESX-UHFFFAOYSA-N
XLogP2.46
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(methylamino)-6-oxoheptyl]-3-(2-methylphenyl)urea?
The IUPAC name of 1-[5-(methylamino)-6-oxoheptyl]-3-(2-methylphenyl)urea (CID 123643800) is 1-[5-(methylamino)-6-oxoheptyl]-3-(2-methylphenyl)urea.
What is the SMILES notation for 1-[5-(methylamino)-6-oxoheptyl]-3-(2-methylphenyl)urea?
The canonical SMILES for 1-[5-(methylamino)-6-oxoheptyl]-3-(2-methylphenyl)urea is CNC(CCCCNC(=O)Nc1ccccc1C)C(C)=O.
What is the InChIKey of 1-[5-(methylamino)-6-oxoheptyl]-3-(2-methylphenyl)urea?
The InChIKey is ABDMEKBEYJBESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-12-8-4-5-9-14(12)19-16(21)18-11-7-6-10-15(17-3)13(2)20/h4-5,8-9,15,17H,6-7,10-11H2,1-3H3,(H2,18,19,21).
What are the key properties of 1-[5-(methylamino)-6-oxoheptyl]-3-(2-methylphenyl)urea?
1-[5-(methylamino)-6-oxoheptyl]-3-(2-methylphenyl)urea has a molecular weight of 291.39 g/mol, XLogP of 2.46, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(methylamino)-6-oxoheptyl]-3-(2-methylphenyl)urea is sourced from PubChem (CID 123643800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).