N-ethyl-N-[3-[(3-propan-2-ylimidazol-4-yl)methylamino]propyl]methanesulfonamide

C13H26N4O2S — CID 66164749

IUPACN-ethyl-N-[3-[(3-propan-2-ylimidazol-4-yl)methylamino]propyl]methanesulfonamide
SMILESCCN(CCCNCc1cncn1C(C)C)S(C)(=O)=O
InChIInChI=1S/C13H26N4O2S/c1-5-16(20(4,18)19)8-6-7-14-9-13-10-15-11-17(13)12(2)3/h10-12,14H,5-9H2,1-4H3
InChIKeyDQUORKVXOGKRPQ-UHFFFAOYSA-N
MW302.44 g/mol
LogP1.23
Rot. Bonds9

About N-ethyl-N-[3-[(3-propan-2-ylimidazol-4-yl)methylamino]propyl]methanesulfonamide

N-ethyl-N-[3-[(3-propan-2-ylimidazol-4-yl)methylamino]propyl]methanesulfonamide (PubChem CID 66164749) has the molecular formula C13H26N4O2S and a molecular weight of 302.44 g/mol. Its IUPAC name is N-ethyl-N-[3-[(3-propan-2-ylimidazol-4-yl)methylamino]propyl]methanesulfonamide.

Molecular Properties

Compound NameN-ethyl-N-[3-[(3-propan-2-ylimidazol-4-yl)methylamino]propyl]methanesulfonamide
PubChem CID66164749
Molecular FormulaC13H26N4O2S
Molecular Weight302.44 g/mol
Exact Mass302.18
IUPAC NameN-ethyl-N-[3-[(3-propan-2-ylimidazol-4-yl)methylamino]propyl]methanesulfonamide
SMILESCCN(CCCNCc1cncn1C(C)C)S(C)(=O)=O
InChIInChI=1S/C13H26N4O2S/c1-5-16(20(4,18)19)8-6-7-14-9-13-10-15-11-17(13)12(2)3/h10-12,14H,5-9H2,1-4H3
InChIKeyDQUORKVXOGKRPQ-UHFFFAOYSA-N
XLogP1.23
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-ethyl-N-[3-[(3-propan-2-ylimidazol-4-yl)methylamino]propyl]methanesulfonamide?
The IUPAC name of N-ethyl-N-[3-[(3-propan-2-ylimidazol-4-yl)methylamino]propyl]methanesulfonamide (CID 66164749) is N-ethyl-N-[3-[(3-propan-2-ylimidazol-4-yl)methylamino]propyl]methanesulfonamide.
What is the SMILES notation for N-ethyl-N-[3-[(3-propan-2-ylimidazol-4-yl)methylamino]propyl]methanesulfonamide?
The canonical SMILES for N-ethyl-N-[3-[(3-propan-2-ylimidazol-4-yl)methylamino]propyl]methanesulfonamide is CCN(CCCNCc1cncn1C(C)C)S(C)(=O)=O.
What is the InChIKey of N-ethyl-N-[3-[(3-propan-2-ylimidazol-4-yl)methylamino]propyl]methanesulfonamide?
The InChIKey is DQUORKVXOGKRPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4O2S/c1-5-16(20(4,18)19)8-6-7-14-9-13-10-15-11-17(13)12(2)3/h10-12,14H,5-9H2,1-4H3.
What are the key properties of N-ethyl-N-[3-[(3-propan-2-ylimidazol-4-yl)methylamino]propyl]methanesulfonamide?
N-ethyl-N-[3-[(3-propan-2-ylimidazol-4-yl)methylamino]propyl]methanesulfonamide has a molecular weight of 302.44 g/mol, XLogP of 1.23, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[3-[(3-propan-2-ylimidazol-4-yl)methylamino]propyl]methanesulfonamide is sourced from PubChem (CID 66164749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).