1-[(3S)-1-(2-aminoethyl)piperidin-3-yl]-3-tert-butylurea

C12H26N4O — CID 89492865

IUPAC1-[(3S)-1-(2-aminoethyl)piperidin-3-yl]-3-tert-butylurea
SMILESCC(C)(C)NC(=O)N[C@H]1CCCN(CCN)C1
InChIInChI=1S/C12H26N4O/c1-12(2,3)15-11(17)14-10-5-4-7-16(9-10)8-6-13/h10H,4-9,13H2,1-3H3,(H2,14,15,17)/t10-/m0/s1
InChIKeyYWJAQNGQYBTCFY-JTQLQIEISA-N
MW242.37 g/mol
LogP0.51
Rot. Bonds3

About 1-[(3S)-1-(2-aminoethyl)piperidin-3-yl]-3-tert-butylurea

1-[(3S)-1-(2-aminoethyl)piperidin-3-yl]-3-tert-butylurea (PubChem CID 89492865) has the molecular formula C12H26N4O and a molecular weight of 242.37 g/mol. Its IUPAC name is 1-[(3S)-1-(2-aminoethyl)piperidin-3-yl]-3-tert-butylurea.

Molecular Properties

Compound Name1-[(3S)-1-(2-aminoethyl)piperidin-3-yl]-3-tert-butylurea
PubChem CID89492865
Molecular FormulaC12H26N4O
Molecular Weight242.37 g/mol
Exact Mass242.21
IUPAC Name1-[(3S)-1-(2-aminoethyl)piperidin-3-yl]-3-tert-butylurea
SMILESCC(C)(C)NC(=O)N[C@H]1CCCN(CCN)C1
InChIInChI=1S/C12H26N4O/c1-12(2,3)15-11(17)14-10-5-4-7-16(9-10)8-6-13/h10H,4-9,13H2,1-3H3,(H2,14,15,17)/t10-/m0/s1
InChIKeyYWJAQNGQYBTCFY-JTQLQIEISA-N
XLogP0.51
TPSA70.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.37
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-(2-aminoethyl)piperidin-3-yl]-3-tert-butylurea?
The IUPAC name of 1-[(3S)-1-(2-aminoethyl)piperidin-3-yl]-3-tert-butylurea (CID 89492865) is 1-[(3S)-1-(2-aminoethyl)piperidin-3-yl]-3-tert-butylurea.
What is the SMILES notation for 1-[(3S)-1-(2-aminoethyl)piperidin-3-yl]-3-tert-butylurea?
The canonical SMILES for 1-[(3S)-1-(2-aminoethyl)piperidin-3-yl]-3-tert-butylurea is CC(C)(C)NC(=O)N[C@H]1CCCN(CCN)C1.
What is the InChIKey of 1-[(3S)-1-(2-aminoethyl)piperidin-3-yl]-3-tert-butylurea?
The InChIKey is YWJAQNGQYBTCFY-JTQLQIEISA-N. The full InChI is InChI=1S/C12H26N4O/c1-12(2,3)15-11(17)14-10-5-4-7-16(9-10)8-6-13/h10H,4-9,13H2,1-3H3,(H2,14,15,17)/t10-/m0/s1.
What are the key properties of 1-[(3S)-1-(2-aminoethyl)piperidin-3-yl]-3-tert-butylurea?
1-[(3S)-1-(2-aminoethyl)piperidin-3-yl]-3-tert-butylurea has a molecular weight of 242.37 g/mol, XLogP of 0.51, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-(2-aminoethyl)piperidin-3-yl]-3-tert-butylurea is sourced from PubChem (CID 89492865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).