(2S)-N-butyl-2-imidazol-1-yl-3-methylbutanamide

C12H21N3O — CID 66561216

IUPAC(2S)-N-butyl-2-imidazol-1-yl-3-methylbutanamide
SMILESCCCCNC(=O)[C@H](C(C)C)n1ccnc1
InChIInChI=1S/C12H21N3O/c1-4-5-6-14-12(16)11(10(2)3)15-8-7-13-9-15/h7-11H,4-6H2,1-3H3,(H,14,16)/t11-/m0/s1
InChIKeyRHVYESIQLQARDV-NSHDSACASA-N
MW223.32 g/mol
LogP2.00
Rot. Bonds6

About (2S)-N-butyl-2-imidazol-1-yl-3-methylbutanamide

(2S)-N-butyl-2-imidazol-1-yl-3-methylbutanamide (PubChem CID 66561216) has the molecular formula C12H21N3O and a molecular weight of 223.32 g/mol. Its IUPAC name is (2S)-N-butyl-2-imidazol-1-yl-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-N-butyl-2-imidazol-1-yl-3-methylbutanamide
PubChem CID66561216
Molecular FormulaC12H21N3O
Molecular Weight223.32 g/mol
Exact Mass223.17
IUPAC Name(2S)-N-butyl-2-imidazol-1-yl-3-methylbutanamide
SMILESCCCCNC(=O)[C@H](C(C)C)n1ccnc1
InChIInChI=1S/C12H21N3O/c1-4-5-6-14-12(16)11(10(2)3)15-8-7-13-9-15/h7-11H,4-6H2,1-3H3,(H,14,16)/t11-/m0/s1
InChIKeyRHVYESIQLQARDV-NSHDSACASA-N
XLogP2.00
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-N'-(3-imidazol-1-ylpropyl)oxamide
CID 565508
carbonic acid;1-nonan-2-ylimidazole
CID 175092771
2-imidazol-1-yl-N-[3-(triazol-1-yl)propyl]propanamide
CID 119069659
3-imidazol-1-yl-N-propyloctanamide
CID 67900552
dodecyl 2-imidazol-1-ylpropanoate
CID 10063901
2-imidazol-1-yltridecanoic acid
CID 69479791
methyl 4-imidazol-1-yl-2-methyl-2-(propylamino)pentanoate
CID 64704484
N-(3-imidazol-1-ylpropyl)tridecanamide
CID 142486027
4-imidazol-1-yl-4-oxo-N-pentadecylbutanamide
CID 58661279
diethyl 2-imidazol-1-ylpropanedioate
CID 12742662
formic acid;1-octan-2-ylimidazole
CID 175596795
2-bromo-N-(4-imidazol-1-ylbutyl)propanamide
CID 107905070

Frequently Asked Questions

What is the IUPAC name of (2S)-N-butyl-2-imidazol-1-yl-3-methylbutanamide?
The IUPAC name of (2S)-N-butyl-2-imidazol-1-yl-3-methylbutanamide (CID 66561216) is (2S)-N-butyl-2-imidazol-1-yl-3-methylbutanamide.
What is the SMILES notation for (2S)-N-butyl-2-imidazol-1-yl-3-methylbutanamide?
The canonical SMILES for (2S)-N-butyl-2-imidazol-1-yl-3-methylbutanamide is CCCCNC(=O)[C@H](C(C)C)n1ccnc1.
What is the InChIKey of (2S)-N-butyl-2-imidazol-1-yl-3-methylbutanamide?
The InChIKey is RHVYESIQLQARDV-NSHDSACASA-N. The full InChI is InChI=1S/C12H21N3O/c1-4-5-6-14-12(16)11(10(2)3)15-8-7-13-9-15/h7-11H,4-6H2,1-3H3,(H,14,16)/t11-/m0/s1.
What are the key properties of (2S)-N-butyl-2-imidazol-1-yl-3-methylbutanamide?
(2S)-N-butyl-2-imidazol-1-yl-3-methylbutanamide has a molecular weight of 223.32 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-butyl-2-imidazol-1-yl-3-methylbutanamide is sourced from PubChem (CID 66561216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).