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

C13H28N4O — CID 89492846

IUPAC1-[(3S)-1-(3-aminopropyl)piperidin-3-yl]-3-tert-butylurea
SMILESCC(C)(C)NC(=O)N[C@H]1CCCN(CCCN)C1
InChIInChI=1S/C13H28N4O/c1-13(2,3)16-12(18)15-11-6-4-8-17(10-11)9-5-7-14/h11H,4-10,14H2,1-3H3,(H2,15,16,18)/t11-/m0/s1
InChIKeyJPICTADFXJIICV-NSHDSACASA-N
MW256.39 g/mol
LogP0.90
Rot. Bonds4

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

1-[(3S)-1-(3-aminopropyl)piperidin-3-yl]-3-tert-butylurea (PubChem CID 89492846) has the molecular formula C13H28N4O and a molecular weight of 256.39 g/mol. Its IUPAC name is 1-[(3S)-1-(3-aminopropyl)piperidin-3-yl]-3-tert-butylurea.

Molecular Properties

Compound Name1-[(3S)-1-(3-aminopropyl)piperidin-3-yl]-3-tert-butylurea
PubChem CID89492846
Molecular FormulaC13H28N4O
Molecular Weight256.39 g/mol
Exact Mass256.23
IUPAC Name1-[(3S)-1-(3-aminopropyl)piperidin-3-yl]-3-tert-butylurea
SMILESCC(C)(C)NC(=O)N[C@H]1CCCN(CCCN)C1
InChIInChI=1S/C13H28N4O/c1-13(2,3)16-12(18)15-11-6-4-8-17(10-11)9-5-7-14/h11H,4-10,14H2,1-3H3,(H2,15,16,18)/t11-/m0/s1
InChIKeyJPICTADFXJIICV-NSHDSACASA-N
XLogP0.90
TPSA70.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-(3-aminopropyl)piperidin-3-yl]-3-tert-butylurea?
The IUPAC name of 1-[(3S)-1-(3-aminopropyl)piperidin-3-yl]-3-tert-butylurea (CID 89492846) is 1-[(3S)-1-(3-aminopropyl)piperidin-3-yl]-3-tert-butylurea.
What is the SMILES notation for 1-[(3S)-1-(3-aminopropyl)piperidin-3-yl]-3-tert-butylurea?
The canonical SMILES for 1-[(3S)-1-(3-aminopropyl)piperidin-3-yl]-3-tert-butylurea is CC(C)(C)NC(=O)N[C@H]1CCCN(CCCN)C1.
What is the InChIKey of 1-[(3S)-1-(3-aminopropyl)piperidin-3-yl]-3-tert-butylurea?
The InChIKey is JPICTADFXJIICV-NSHDSACASA-N. The full InChI is InChI=1S/C13H28N4O/c1-13(2,3)16-12(18)15-11-6-4-8-17(10-11)9-5-7-14/h11H,4-10,14H2,1-3H3,(H2,15,16,18)/t11-/m0/s1.
What are the key properties of 1-[(3S)-1-(3-aminopropyl)piperidin-3-yl]-3-tert-butylurea?
1-[(3S)-1-(3-aminopropyl)piperidin-3-yl]-3-tert-butylurea has a molecular weight of 256.39 g/mol, XLogP of 0.90, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-(3-aminopropyl)piperidin-3-yl]-3-tert-butylurea is sourced from PubChem (CID 89492846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).