1-[(1S)-1-(1-adamantyl)ethyl]-3-butylurea

C17H30N2O — CID 7068856

IUPAC1-[(1S)-1-(1-adamantyl)ethyl]-3-butylurea
SMILESCCCCNC(=O)N[C@@H](C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H30N2O/c1-3-4-5-18-16(20)19-12(2)17-9-13-6-14(10-17)8-15(7-13)11-17/h12-15H,3-11H2,1-2H3,(H2,18,19,20)/t12-,13?,14?,15?,17?/m0/s1
InChIKeySIQBZSYIWWBCEK-ORVZXPRGSA-N
MW278.44 g/mol
LogP3.69
Rot. Bonds5

About 1-[(1S)-1-(1-adamantyl)ethyl]-3-butylurea

1-[(1S)-1-(1-adamantyl)ethyl]-3-butylurea (PubChem CID 7068856) has the molecular formula C17H30N2O and a molecular weight of 278.44 g/mol. Its IUPAC name is 1-[(1S)-1-(1-adamantyl)ethyl]-3-butylurea.

Molecular Properties

Compound Name1-[(1S)-1-(1-adamantyl)ethyl]-3-butylurea
PubChem CID7068856
Molecular FormulaC17H30N2O
Molecular Weight278.44 g/mol
Exact Mass278.24
IUPAC Name1-[(1S)-1-(1-adamantyl)ethyl]-3-butylurea
SMILESCCCCNC(=O)N[C@@H](C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H30N2O/c1-3-4-5-18-16(20)19-12(2)17-9-13-6-14(10-17)8-15(7-13)11-17/h12-15H,3-11H2,1-2H3,(H2,18,19,20)/t12-,13?,14?,15?,17?/m0/s1
InChIKeySIQBZSYIWWBCEK-ORVZXPRGSA-N
XLogP3.69
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N'-[1-(1-adamantyl)ethyl]-N-butyloxamide
CID 108505075
1-[1-(1-adamantyl)ethyl]-3-(3-oxobutyl)urea
CID 108895013
N-[1-(1-adamantyl)ethyl]-4-methylpentanamide
CID 112789585
methyl 2-(1-adamantyl)-2-(propylcarbamoylamino)acetate
CID 2999654
N-[1-(1-adamantyl)ethyl]-2-aminoacetamide;hydrochloride
CID 119263793
N-[1-(1-adamantyl)ethyl]-3-bromopropanamide
CID 113385110
3-[[(1S)-1-(1-adamantyl)ethyl]carbamoyl]-1-butyl-1-methylsulfonylurea
CID 7689358
2-[1-(1-adamantyl)ethylcarbamoylamino]propanoic acid
CID 61182192
1-(1-adamantyl)-3-hexylurea
CID 102308549
N-[(1R)-1-(1-adamantyl)ethyl]adamantane-1-carboxamide
CID 7065184
2-(1-adamantyl)-N-[(1R)-1-(1-adamantyl)ethyl]acetamide
CID 7322047
N-[1-(1-adamantyl)ethyl]-2-(carbamoylamino)acetamide
CID 18168654

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(1-adamantyl)ethyl]-3-butylurea?
The IUPAC name of 1-[(1S)-1-(1-adamantyl)ethyl]-3-butylurea (CID 7068856) is 1-[(1S)-1-(1-adamantyl)ethyl]-3-butylurea.
What is the SMILES notation for 1-[(1S)-1-(1-adamantyl)ethyl]-3-butylurea?
The canonical SMILES for 1-[(1S)-1-(1-adamantyl)ethyl]-3-butylurea is CCCCNC(=O)N[C@@H](C)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-[(1S)-1-(1-adamantyl)ethyl]-3-butylurea?
The InChIKey is SIQBZSYIWWBCEK-ORVZXPRGSA-N. The full InChI is InChI=1S/C17H30N2O/c1-3-4-5-18-16(20)19-12(2)17-9-13-6-14(10-17)8-15(7-13)11-17/h12-15H,3-11H2,1-2H3,(H2,18,19,20)/t12-,13?,14?,15?,17?/m0/s1.
What are the key properties of 1-[(1S)-1-(1-adamantyl)ethyl]-3-butylurea?
1-[(1S)-1-(1-adamantyl)ethyl]-3-butylurea has a molecular weight of 278.44 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(1-adamantyl)ethyl]-3-butylurea is sourced from PubChem (CID 7068856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).