1-tert-butyl-3-(3-morpholin-4-ium-4-ylpropyl)urea

C12H26N3O2+ — CID 6995052

IUPAC1-tert-butyl-3-(3-morpholin-4-ium-4-ylpropyl)urea
SMILESCC(C)(C)NC(=O)NCCC[NH+]1CCOCC1
InChIInChI=1S/C12H25N3O2/c1-12(2,3)14-11(16)13-5-4-6-15-7-9-17-10-8-15/h4-10H2,1-3H3,(H2,13,14,16)/p+1
InChIKeyQDNFIKQHXVUNML-UHFFFAOYSA-O
MW244.36 g/mol
LogP-0.61
Rot. Bonds4

About 1-tert-butyl-3-(3-morpholin-4-ium-4-ylpropyl)urea

1-tert-butyl-3-(3-morpholin-4-ium-4-ylpropyl)urea (PubChem CID 6995052) has the molecular formula C12H26N3O2+ and a molecular weight of 244.36 g/mol. Its IUPAC name is 1-tert-butyl-3-(3-morpholin-4-ium-4-ylpropyl)urea.

Molecular Properties

Compound Name1-tert-butyl-3-(3-morpholin-4-ium-4-ylpropyl)urea
PubChem CID6995052
Molecular FormulaC12H26N3O2+
Molecular Weight244.36 g/mol
Exact Mass244.20
IUPAC Name1-tert-butyl-3-(3-morpholin-4-ium-4-ylpropyl)urea
SMILESCC(C)(C)NC(=O)NCCC[NH+]1CCOCC1
InChIInChI=1S/C12H25N3O2/c1-12(2,3)14-11(16)13-5-4-6-15-7-9-17-10-8-15/h4-10H2,1-3H3,(H2,13,14,16)/p+1
InChIKeyQDNFIKQHXVUNML-UHFFFAOYSA-O
XLogP-0.61
TPSA54.80 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 5-0.61
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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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(3-morpholin-4-ium-4-ylpropyl)urea?
The IUPAC name of 1-tert-butyl-3-(3-morpholin-4-ium-4-ylpropyl)urea (CID 6995052) is 1-tert-butyl-3-(3-morpholin-4-ium-4-ylpropyl)urea.
What is the SMILES notation for 1-tert-butyl-3-(3-morpholin-4-ium-4-ylpropyl)urea?
The canonical SMILES for 1-tert-butyl-3-(3-morpholin-4-ium-4-ylpropyl)urea is CC(C)(C)NC(=O)NCCC[NH+]1CCOCC1.
What is the InChIKey of 1-tert-butyl-3-(3-morpholin-4-ium-4-ylpropyl)urea?
The InChIKey is QDNFIKQHXVUNML-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H25N3O2/c1-12(2,3)14-11(16)13-5-4-6-15-7-9-17-10-8-15/h4-10H2,1-3H3,(H2,13,14,16)/p+1.
What are the key properties of 1-tert-butyl-3-(3-morpholin-4-ium-4-ylpropyl)urea?
1-tert-butyl-3-(3-morpholin-4-ium-4-ylpropyl)urea has a molecular weight of 244.36 g/mol, XLogP of -0.61, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(3-morpholin-4-ium-4-ylpropyl)urea is sourced from PubChem (CID 6995052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).