3-[5-[(1S)-1-aminoethyl]imidazol-1-yl]-N-butan-2-ylpropanamide

C12H22N4O — CID 104942629

IUPAC3-[5-[(1S)-1-aminoethyl]imidazol-1-yl]-N-butan-2-ylpropanamide
SMILESCCC(C)NC(=O)CCn1cncc1[C@H](C)N
InChIInChI=1S/C12H22N4O/c1-4-9(2)15-12(17)5-6-16-8-14-7-11(16)10(3)13/h7-10H,4-6,13H2,1-3H3,(H,15,17)/t9?,10-/m0/s1
InChIKeyGOIJAKJKZDZARH-AXDSSHIGSA-N
MW238.33 g/mol
LogP1.21
Rot. Bonds6

About 3-[5-[(1S)-1-aminoethyl]imidazol-1-yl]-N-butan-2-ylpropanamide

3-[5-[(1S)-1-aminoethyl]imidazol-1-yl]-N-butan-2-ylpropanamide (PubChem CID 104942629) has the molecular formula C12H22N4O and a molecular weight of 238.33 g/mol. Its IUPAC name is 3-[5-[(1S)-1-aminoethyl]imidazol-1-yl]-N-butan-2-ylpropanamide.

Molecular Properties

Compound Name3-[5-[(1S)-1-aminoethyl]imidazol-1-yl]-N-butan-2-ylpropanamide
PubChem CID104942629
Molecular FormulaC12H22N4O
Molecular Weight238.33 g/mol
Exact Mass238.18
IUPAC Name3-[5-[(1S)-1-aminoethyl]imidazol-1-yl]-N-butan-2-ylpropanamide
SMILESCCC(C)NC(=O)CCn1cncc1[C@H](C)N
InChIInChI=1S/C12H22N4O/c1-4-9(2)15-12(17)5-6-16-8-14-7-11(16)10(3)13/h7-10H,4-6,13H2,1-3H3,(H,15,17)/t9?,10-/m0/s1
InChIKeyGOIJAKJKZDZARH-AXDSSHIGSA-N
XLogP1.21
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(1S)-1-aminoethyl]imidazol-1-yl]-N-butan-2-ylpropanamide?
The IUPAC name of 3-[5-[(1S)-1-aminoethyl]imidazol-1-yl]-N-butan-2-ylpropanamide (CID 104942629) is 3-[5-[(1S)-1-aminoethyl]imidazol-1-yl]-N-butan-2-ylpropanamide.
What is the SMILES notation for 3-[5-[(1S)-1-aminoethyl]imidazol-1-yl]-N-butan-2-ylpropanamide?
The canonical SMILES for 3-[5-[(1S)-1-aminoethyl]imidazol-1-yl]-N-butan-2-ylpropanamide is CCC(C)NC(=O)CCn1cncc1[C@H](C)N.
What is the InChIKey of 3-[5-[(1S)-1-aminoethyl]imidazol-1-yl]-N-butan-2-ylpropanamide?
The InChIKey is GOIJAKJKZDZARH-AXDSSHIGSA-N. The full InChI is InChI=1S/C12H22N4O/c1-4-9(2)15-12(17)5-6-16-8-14-7-11(16)10(3)13/h7-10H,4-6,13H2,1-3H3,(H,15,17)/t9?,10-/m0/s1.
What are the key properties of 3-[5-[(1S)-1-aminoethyl]imidazol-1-yl]-N-butan-2-ylpropanamide?
3-[5-[(1S)-1-aminoethyl]imidazol-1-yl]-N-butan-2-ylpropanamide has a molecular weight of 238.33 g/mol, XLogP of 1.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(1S)-1-aminoethyl]imidazol-1-yl]-N-butan-2-ylpropanamide is sourced from PubChem (CID 104942629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).