1-(7-azabicyclo[2.2.1]heptan-2-ylmethyl)-3-butylurea

C12H23N3O — CID 165451487

IUPAC1-(7-azabicyclo[2.2.1]heptan-2-ylmethyl)-3-butylurea
SMILESCCCCNC(=O)NCC1CC2CCC1N2
InChIInChI=1S/C12H23N3O/c1-2-3-6-13-12(16)14-8-9-7-10-4-5-11(9)15-10/h9-11,15H,2-8H2,1H3,(H2,13,14,16)
InChIKeyIEBBUAAMTKKNMC-UHFFFAOYSA-N
MW225.34 g/mol
LogP1.23
Rot. Bonds5

About 1-(7-azabicyclo[2.2.1]heptan-2-ylmethyl)-3-butylurea

1-(7-azabicyclo[2.2.1]heptan-2-ylmethyl)-3-butylurea (PubChem CID 165451487) has the molecular formula C12H23N3O and a molecular weight of 225.34 g/mol. Its IUPAC name is 1-(7-azabicyclo[2.2.1]heptan-2-ylmethyl)-3-butylurea.

Molecular Properties

Compound Name1-(7-azabicyclo[2.2.1]heptan-2-ylmethyl)-3-butylurea
PubChem CID165451487
Molecular FormulaC12H23N3O
Molecular Weight225.34 g/mol
Exact Mass225.18
IUPAC Name1-(7-azabicyclo[2.2.1]heptan-2-ylmethyl)-3-butylurea
SMILESCCCCNC(=O)NCC1CC2CCC1N2
InChIInChI=1S/C12H23N3O/c1-2-3-6-13-12(16)14-8-9-7-10-4-5-11(9)15-10/h9-11,15H,2-8H2,1H3,(H2,13,14,16)
InChIKeyIEBBUAAMTKKNMC-UHFFFAOYSA-N
XLogP1.23
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.34
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-[4-(butylcarbamoylamino)butyl]urea
CID 161375219
1-butyl-3-(pyrrolidin-2-ylmethyl)urea
CID 62540044
[1-[(2R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-methylpropan-2-yl]carbamic acid
CID 175542912
1-butyl-3-octylurea
CID 17269600
N-(7-azabicyclo[2.2.1]heptan-2-ylmethyl)-5-methylhexan-1-amine
CID 115326187
1-butyl-3-[[(2S)-1,1-dioxothiolan-2-yl]methyl]urea
CID 97027617
4-[(hexylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
CID 79532469
2-[8-azabicyclo[3.2.1]octan-3-yl(propyl)amino]-N-butylacetamide
CID 61485502
1-[(1,1-dioxothiolan-3-yl)methyl]-3-octadecylurea
CID 43827375
1-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-[4-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylcarbamoylamino]butyl]urea
CID 124546515
N-(6-hydroxyhexyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 107842560
1-(2-cyclobutylethyl)-3-[(2-propylcyclohexyl)methyl]urea
CID 166381083

Frequently Asked Questions

What is the IUPAC name of 1-(7-azabicyclo[2.2.1]heptan-2-ylmethyl)-3-butylurea?
The IUPAC name of 1-(7-azabicyclo[2.2.1]heptan-2-ylmethyl)-3-butylurea (CID 165451487) is 1-(7-azabicyclo[2.2.1]heptan-2-ylmethyl)-3-butylurea.
What is the SMILES notation for 1-(7-azabicyclo[2.2.1]heptan-2-ylmethyl)-3-butylurea?
The canonical SMILES for 1-(7-azabicyclo[2.2.1]heptan-2-ylmethyl)-3-butylurea is CCCCNC(=O)NCC1CC2CCC1N2.
What is the InChIKey of 1-(7-azabicyclo[2.2.1]heptan-2-ylmethyl)-3-butylurea?
The InChIKey is IEBBUAAMTKKNMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O/c1-2-3-6-13-12(16)14-8-9-7-10-4-5-11(9)15-10/h9-11,15H,2-8H2,1H3,(H2,13,14,16).
What are the key properties of 1-(7-azabicyclo[2.2.1]heptan-2-ylmethyl)-3-butylurea?
1-(7-azabicyclo[2.2.1]heptan-2-ylmethyl)-3-butylurea has a molecular weight of 225.34 g/mol, XLogP of 1.23, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-azabicyclo[2.2.1]heptan-2-ylmethyl)-3-butylurea is sourced from PubChem (CID 165451487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).