(3S)-N-methyl-3-[methyl-[(3-propan-2-ylimidazol-4-yl)methyl]amino]butanamide

C13H24N4O — CID 99944463

IUPAC(3S)-N-methyl-3-[methyl-[(3-propan-2-ylimidazol-4-yl)methyl]amino]butanamide
SMILESCNC(=O)C[C@H](C)N(C)Cc1cncn1C(C)C
InChIInChI=1S/C13H24N4O/c1-10(2)17-9-15-7-12(17)8-16(5)11(3)6-13(18)14-4/h7,9-11H,6,8H2,1-5H3,(H,14,18)/t11-/m0/s1
InChIKeyJZLWRDDAELTXEK-NSHDSACASA-N
MW252.36 g/mol
LogP1.42
Rot. Bonds6

About (3S)-N-methyl-3-[methyl-[(3-propan-2-ylimidazol-4-yl)methyl]amino]butanamide

(3S)-N-methyl-3-[methyl-[(3-propan-2-ylimidazol-4-yl)methyl]amino]butanamide (PubChem CID 99944463) has the molecular formula C13H24N4O and a molecular weight of 252.36 g/mol. Its IUPAC name is (3S)-N-methyl-3-[methyl-[(3-propan-2-ylimidazol-4-yl)methyl]amino]butanamide.

Molecular Properties

Compound Name(3S)-N-methyl-3-[methyl-[(3-propan-2-ylimidazol-4-yl)methyl]amino]butanamide
PubChem CID99944463
Molecular FormulaC13H24N4O
Molecular Weight252.36 g/mol
Exact Mass252.20
IUPAC Name(3S)-N-methyl-3-[methyl-[(3-propan-2-ylimidazol-4-yl)methyl]amino]butanamide
SMILESCNC(=O)C[C@H](C)N(C)Cc1cncn1C(C)C
InChIInChI=1S/C13H24N4O/c1-10(2)17-9-15-7-12(17)8-16(5)11(3)6-13(18)14-4/h7,9-11H,6,8H2,1-5H3,(H,14,18)/t11-/m0/s1
InChIKeyJZLWRDDAELTXEK-NSHDSACASA-N
XLogP1.42
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-methyl-3-[methyl-[(3-propan-2-ylimidazol-4-yl)methyl]amino]butanamide?
The IUPAC name of (3S)-N-methyl-3-[methyl-[(3-propan-2-ylimidazol-4-yl)methyl]amino]butanamide (CID 99944463) is (3S)-N-methyl-3-[methyl-[(3-propan-2-ylimidazol-4-yl)methyl]amino]butanamide.
What is the SMILES notation for (3S)-N-methyl-3-[methyl-[(3-propan-2-ylimidazol-4-yl)methyl]amino]butanamide?
The canonical SMILES for (3S)-N-methyl-3-[methyl-[(3-propan-2-ylimidazol-4-yl)methyl]amino]butanamide is CNC(=O)C[C@H](C)N(C)Cc1cncn1C(C)C.
What is the InChIKey of (3S)-N-methyl-3-[methyl-[(3-propan-2-ylimidazol-4-yl)methyl]amino]butanamide?
The InChIKey is JZLWRDDAELTXEK-NSHDSACASA-N. The full InChI is InChI=1S/C13H24N4O/c1-10(2)17-9-15-7-12(17)8-16(5)11(3)6-13(18)14-4/h7,9-11H,6,8H2,1-5H3,(H,14,18)/t11-/m0/s1.
What are the key properties of (3S)-N-methyl-3-[methyl-[(3-propan-2-ylimidazol-4-yl)methyl]amino]butanamide?
(3S)-N-methyl-3-[methyl-[(3-propan-2-ylimidazol-4-yl)methyl]amino]butanamide has a molecular weight of 252.36 g/mol, XLogP of 1.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-methyl-3-[methyl-[(3-propan-2-ylimidazol-4-yl)methyl]amino]butanamide is sourced from PubChem (CID 99944463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).