1-(1-adamantyl)-3-butan-2-ylurea

C15H26N2O — CID 14149308

IUPAC1-(1-adamantyl)-3-butan-2-ylurea
SMILESCCC(C)NC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H26N2O/c1-3-10(2)16-14(18)17-15-7-11-4-12(8-15)6-13(5-11)9-15/h10-13H,3-9H2,1-2H3,(H2,16,17,18)
InChIKeyXGPNLSOGZRFBDP-UHFFFAOYSA-N
MW250.39 g/mol
LogP3.05
Rot. Bonds3

About 1-(1-adamantyl)-3-butan-2-ylurea

1-(1-adamantyl)-3-butan-2-ylurea (PubChem CID 14149308) has the molecular formula C15H26N2O and a molecular weight of 250.39 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-butan-2-ylurea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-butan-2-ylurea
PubChem CID14149308
Molecular FormulaC15H26N2O
Molecular Weight250.39 g/mol
Exact Mass250.20
IUPAC Name1-(1-adamantyl)-3-butan-2-ylurea
SMILESCCC(C)NC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H26N2O/c1-3-10(2)16-14(18)17-15-7-11-4-12(8-15)6-13(5-11)9-15/h10-13H,3-9H2,1-2H3,(H2,16,17,18)
InChIKeyXGPNLSOGZRFBDP-UHFFFAOYSA-N
XLogP3.05
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.39
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

3-(1-adamantylcarbamoylamino)butanoic acid
CID 23968433
1-(1-adamantyl)-3-[(2R)-1-hydroxybutan-2-yl]urea
CID 73348824
1-(1-adamantyl)-3-but-3-yn-2-ylurea
CID 114419040
(2R)-2-(1-adamantylcarbamoylamino)pentanoic acid
CID 107564760
1-(1-adamantyl)-3-(2-aminopropyl)urea
CID 63731476
1-(1-adamantyl)-3-(3-hydroxypentyl)urea
CID 115704022
3-(1-adamantylcarbamoylamino)-N-[(2S)-1-aminopropan-2-yl]propanamide
CID 120505636
N-(1-adamantyl)-3-(ethylamino)butanamide
CID 62838414
2-[3-(1-adamantylcarbamoylamino)propanoylamino]butanoic acid
CID 119224010
1-(1-adamantyl)-3-(3-amino-2-methylpropyl)urea
CID 62666112
1-(1-adamantyl)-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea
CID 7126735
1-(1-adamantyl)-3-[2-(2-hydroxypropylamino)ethyl]urea
CID 104593878

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-butan-2-ylurea?
The IUPAC name of 1-(1-adamantyl)-3-butan-2-ylurea (CID 14149308) is 1-(1-adamantyl)-3-butan-2-ylurea.
What is the SMILES notation for 1-(1-adamantyl)-3-butan-2-ylurea?
The canonical SMILES for 1-(1-adamantyl)-3-butan-2-ylurea is CCC(C)NC(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-butan-2-ylurea?
The InChIKey is XGPNLSOGZRFBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O/c1-3-10(2)16-14(18)17-15-7-11-4-12(8-15)6-13(5-11)9-15/h10-13H,3-9H2,1-2H3,(H2,16,17,18).
What are the key properties of 1-(1-adamantyl)-3-butan-2-ylurea?
1-(1-adamantyl)-3-butan-2-ylurea has a molecular weight of 250.39 g/mol, XLogP of 3.05, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-butan-2-ylurea is sourced from PubChem (CID 14149308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).