1,1-diethyl-3-heptan-2-ylurea

C12H26N2O — CID 78889279

IUPAC1,1-diethyl-3-heptan-2-ylurea
SMILESCCCCCC(C)NC(=O)N(CC)CC
InChIInChI=1S/C12H26N2O/c1-5-8-9-10-11(4)13-12(15)14(6-2)7-3/h11H,5-10H2,1-4H3,(H,13,15)
InChIKeyZGRKXCWYVTUWMP-UHFFFAOYSA-N
MW214.35 g/mol
LogP3.01
Rot. Bonds7

About 1,1-diethyl-3-heptan-2-ylurea

1,1-diethyl-3-heptan-2-ylurea (PubChem CID 78889279) has the molecular formula C12H26N2O and a molecular weight of 214.35 g/mol. Its IUPAC name is 1,1-diethyl-3-heptan-2-ylurea.

Molecular Properties

Compound Name1,1-diethyl-3-heptan-2-ylurea
PubChem CID78889279
Molecular FormulaC12H26N2O
Molecular Weight214.35 g/mol
Exact Mass214.20
IUPAC Name1,1-diethyl-3-heptan-2-ylurea
SMILESCCCCCC(C)NC(=O)N(CC)CC
InChIInChI=1S/C12H26N2O/c1-5-8-9-10-11(4)13-12(15)14(6-2)7-3/h11H,5-10H2,1-4H3,(H,13,15)
InChIKeyZGRKXCWYVTUWMP-UHFFFAOYSA-N
XLogP3.01
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.35
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethyl-2-(heptan-2-ylamino)acetamide
CID 60688008
2-[ethyl(methyl)amino]-N-heptan-2-ylacetamide
CID 71891384
2-[hexan-2-ylcarbamoyl(propyl)amino]acetic acid
CID 62198612
N-dodecan-2-ylpropanamide
CID 174988669
3-[methyl(octan-2-ylcarbamoyl)amino]propanoic acid
CID 61478809
N,N'-di(heptan-2-yl)-2,3-dihydroxybutanediamide
CID 21340416
(Z)-N,N'-di(heptan-2-yl)but-2-enediamide
CID 87996571
1-heptan-2-yl-3-propan-2-ylurea
CID 71899821
6-[[ethyl(2-methylpropyl)carbamoyl]amino]-2-methylheptanoic acid
CID 65290123
2-methyl-2-[methyl(octan-2-ylcarbamoyl)amino]propanoic acid
CID 62821500
6-[[ethyl(2-hydroxyethyl)carbamoyl]amino]-2-methylheptanoic acid
CID 65289849
(2R)-2-amino-N-heptan-2-ylpropanamide
CID 78972371

Frequently Asked Questions

What is the IUPAC name of 1,1-diethyl-3-heptan-2-ylurea?
The IUPAC name of 1,1-diethyl-3-heptan-2-ylurea (CID 78889279) is 1,1-diethyl-3-heptan-2-ylurea.
What is the SMILES notation for 1,1-diethyl-3-heptan-2-ylurea?
The canonical SMILES for 1,1-diethyl-3-heptan-2-ylurea is CCCCCC(C)NC(=O)N(CC)CC.
What is the InChIKey of 1,1-diethyl-3-heptan-2-ylurea?
The InChIKey is ZGRKXCWYVTUWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2O/c1-5-8-9-10-11(4)13-12(15)14(6-2)7-3/h11H,5-10H2,1-4H3,(H,13,15).
What are the key properties of 1,1-diethyl-3-heptan-2-ylurea?
1,1-diethyl-3-heptan-2-ylurea has a molecular weight of 214.35 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethyl-3-heptan-2-ylurea is sourced from PubChem (CID 78889279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).