1-tert-butyl-3-(3-piperazin-1-ylpropyl)urea

C12H26N4O — CID 43443413

IUPAC1-tert-butyl-3-(3-piperazin-1-ylpropyl)urea
SMILESCC(C)(C)NC(=O)NCCCN1CCNCC1
InChIInChI=1S/C12H26N4O/c1-12(2,3)15-11(17)14-5-4-8-16-9-6-13-7-10-16/h13H,4-10H2,1-3H3,(H2,14,15,17)
InChIKeyLTRLTILGUDSAIG-UHFFFAOYSA-N
MW242.37 g/mol
LogP0.38
Rot. Bonds4

About 1-tert-butyl-3-(3-piperazin-1-ylpropyl)urea

1-tert-butyl-3-(3-piperazin-1-ylpropyl)urea (PubChem CID 43443413) has the molecular formula C12H26N4O and a molecular weight of 242.37 g/mol. Its IUPAC name is 1-tert-butyl-3-(3-piperazin-1-ylpropyl)urea.

Molecular Properties

Compound Name1-tert-butyl-3-(3-piperazin-1-ylpropyl)urea
PubChem CID43443413
Molecular FormulaC12H26N4O
Molecular Weight242.37 g/mol
Exact Mass242.21
IUPAC Name1-tert-butyl-3-(3-piperazin-1-ylpropyl)urea
SMILESCC(C)(C)NC(=O)NCCCN1CCNCC1
InChIInChI=1S/C12H26N4O/c1-12(2,3)15-11(17)14-5-4-8-16-9-6-13-7-10-16/h13H,4-10H2,1-3H3,(H2,14,15,17)
InChIKeyLTRLTILGUDSAIG-UHFFFAOYSA-N
XLogP0.38
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.37
LogP ≤ 50.38
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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Related Compounds

3-methyl-3-(3-piperazin-1-ylpropylcarbamoylamino)butanoic acid
CID 64700080
2,2-dimethyl-N-(3-piperazin-1-ylpropyl)butanamide
CID 55103201
5,5-dimethyl-N-(3-piperazin-1-ylpropyl)hexanamide
CID 119394555
3,3-dimethyl-N-(3-piperazin-1-ylpropyl)butanamide;hydrochloride
CID 119391133
2,2-dimethyl-N-[3-oxo-3-(3-piperazin-1-ylpropylamino)propyl]propanamide
CID 119391257
tert-butyl N-(4-piperazin-1-ylbutyl)carbamate
CID 4134691
3,3-dimethyl-5-oxo-5-(3-piperazin-1-ylpropylamino)pentanoic acid
CID 62935271
1-(2-piperazin-1-ylethyl)-3-(trifluoromethyl)urea
CID 108865910
2-ethyl-N-(3-piperazin-1-ylpropyl)butanamide;hydrochloride
CID 119393199
5-piperazin-1-ylpentylcarbamic acid
CID 166666960
(2-methyl-5-piperazin-1-ylpentan-2-yl)carbamic acid
CID 175454459
ethyl 2-oxo-2-(3-piperazin-1-ylpropylamino)acetate
CID 61408291

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(3-piperazin-1-ylpropyl)urea?
The IUPAC name of 1-tert-butyl-3-(3-piperazin-1-ylpropyl)urea (CID 43443413) is 1-tert-butyl-3-(3-piperazin-1-ylpropyl)urea.
What is the SMILES notation for 1-tert-butyl-3-(3-piperazin-1-ylpropyl)urea?
The canonical SMILES for 1-tert-butyl-3-(3-piperazin-1-ylpropyl)urea is CC(C)(C)NC(=O)NCCCN1CCNCC1.
What is the InChIKey of 1-tert-butyl-3-(3-piperazin-1-ylpropyl)urea?
The InChIKey is LTRLTILGUDSAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N4O/c1-12(2,3)15-11(17)14-5-4-8-16-9-6-13-7-10-16/h13H,4-10H2,1-3H3,(H2,14,15,17).
What are the key properties of 1-tert-butyl-3-(3-piperazin-1-ylpropyl)urea?
1-tert-butyl-3-(3-piperazin-1-ylpropyl)urea has a molecular weight of 242.37 g/mol, XLogP of 0.38, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(3-piperazin-1-ylpropyl)urea is sourced from PubChem (CID 43443413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).