N-(4-imidazol-1-ylbutyl)-2-methyl-3-(methylamino)propanamide

C12H22N4O — CID 79201805

IUPACN-(4-imidazol-1-ylbutyl)-2-methyl-3-(methylamino)propanamide
SMILESCNCC(C)C(=O)NCCCCn1ccnc1
InChIInChI=1S/C12H22N4O/c1-11(9-13-2)12(17)15-5-3-4-7-16-8-6-14-10-16/h6,8,10-11,13H,3-5,7,9H2,1-2H3,(H,15,17)
InChIKeyJSPVNQLVWQMQBR-UHFFFAOYSA-N
MW238.33 g/mol
LogP0.63
Rot. Bonds8

About N-(4-imidazol-1-ylbutyl)-2-methyl-3-(methylamino)propanamide

N-(4-imidazol-1-ylbutyl)-2-methyl-3-(methylamino)propanamide (PubChem CID 79201805) has the molecular formula C12H22N4O and a molecular weight of 238.33 g/mol. Its IUPAC name is N-(4-imidazol-1-ylbutyl)-2-methyl-3-(methylamino)propanamide.

Molecular Properties

Compound NameN-(4-imidazol-1-ylbutyl)-2-methyl-3-(methylamino)propanamide
PubChem CID79201805
Molecular FormulaC12H22N4O
Molecular Weight238.33 g/mol
Exact Mass238.18
IUPAC NameN-(4-imidazol-1-ylbutyl)-2-methyl-3-(methylamino)propanamide
SMILESCNCC(C)C(=O)NCCCCn1ccnc1
InChIInChI=1S/C12H22N4O/c1-11(9-13-2)12(17)15-5-3-4-7-16-8-6-14-10-16/h6,8,10-11,13H,3-5,7,9H2,1-2H3,(H,15,17)
InChIKeyJSPVNQLVWQMQBR-UHFFFAOYSA-N
XLogP0.63
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-bromo-N-(4-imidazol-1-ylbutyl)propanamide
CID 107905070
5-amino-N-(4-imidazol-1-ylbutyl)-2-methylpentanamide
CID 104684937
1-(4-imidazol-1-ylbutyl)-3-methylurea
CID 115589253
propan-2-yl N-(4-imidazol-1-ylbutyl)carbamate
CID 116655262
N-(5-imidazol-1-ylpentyl)-3-methylbutanamide
CID 110442138
2-(azetidin-3-yl)-N-(4-imidazol-1-ylbutyl)propanamide
CID 116677559
2,2,2-trifluoro-N-(6-imidazol-1-ylhexyl)acetamide
CID 110443177
2-bromo-N-(2-imidazol-1-ylethyl)propanamide
CID 82108600
2-chloro-N-(4-imidazol-1-ylbutyl)acetamide;hydrochloride
CID 146083026
N-(4-imidazol-1-ylbutyl)but-2-enamide
CID 78968417
3-imidazol-1-ylpropylurea
CID 22179621
methyl (2S)-3-(3-imidazol-1-ylpropylamino)-2-methylpropanoate
CID 94133695

Frequently Asked Questions

What is the IUPAC name of N-(4-imidazol-1-ylbutyl)-2-methyl-3-(methylamino)propanamide?
The IUPAC name of N-(4-imidazol-1-ylbutyl)-2-methyl-3-(methylamino)propanamide (CID 79201805) is N-(4-imidazol-1-ylbutyl)-2-methyl-3-(methylamino)propanamide.
What is the SMILES notation for N-(4-imidazol-1-ylbutyl)-2-methyl-3-(methylamino)propanamide?
The canonical SMILES for N-(4-imidazol-1-ylbutyl)-2-methyl-3-(methylamino)propanamide is CNCC(C)C(=O)NCCCCn1ccnc1.
What is the InChIKey of N-(4-imidazol-1-ylbutyl)-2-methyl-3-(methylamino)propanamide?
The InChIKey is JSPVNQLVWQMQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O/c1-11(9-13-2)12(17)15-5-3-4-7-16-8-6-14-10-16/h6,8,10-11,13H,3-5,7,9H2,1-2H3,(H,15,17).
What are the key properties of N-(4-imidazol-1-ylbutyl)-2-methyl-3-(methylamino)propanamide?
N-(4-imidazol-1-ylbutyl)-2-methyl-3-(methylamino)propanamide has a molecular weight of 238.33 g/mol, XLogP of 0.63, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-imidazol-1-ylbutyl)-2-methyl-3-(methylamino)propanamide is sourced from PubChem (CID 79201805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).