N-[(2S)-2-(dimethylamino)-3-methylbutyl]-3-methylimidazole-4-carboxamide

C12H22N4O — CID 125445492

IUPACN-[(2S)-2-(dimethylamino)-3-methylbutyl]-3-methylimidazole-4-carboxamide
SMILESCC(C)[C@@H](CNC(=O)c1cncn1C)N(C)C
InChIInChI=1S/C12H22N4O/c1-9(2)10(15(3)4)7-14-12(17)11-6-13-8-16(11)5/h6,8-10H,7H2,1-5H3,(H,14,17)/t10-/m1/s1
InChIKeyWVYJWSWSKCUZJV-SNVBAGLBSA-N
MW238.33 g/mol
LogP0.74
Rot. Bonds5

About N-[(2S)-2-(dimethylamino)-3-methylbutyl]-3-methylimidazole-4-carboxamide

N-[(2S)-2-(dimethylamino)-3-methylbutyl]-3-methylimidazole-4-carboxamide (PubChem CID 125445492) has the molecular formula C12H22N4O and a molecular weight of 238.33 g/mol. Its IUPAC name is N-[(2S)-2-(dimethylamino)-3-methylbutyl]-3-methylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-(dimethylamino)-3-methylbutyl]-3-methylimidazole-4-carboxamide
PubChem CID125445492
Molecular FormulaC12H22N4O
Molecular Weight238.33 g/mol
Exact Mass238.18
IUPAC NameN-[(2S)-2-(dimethylamino)-3-methylbutyl]-3-methylimidazole-4-carboxamide
SMILESCC(C)[C@@H](CNC(=O)c1cncn1C)N(C)C
InChIInChI=1S/C12H22N4O/c1-9(2)10(15(3)4)7-14-12(17)11-6-13-8-16(11)5/h6,8-10H,7H2,1-5H3,(H,14,17)/t10-/m1/s1
InChIKeyWVYJWSWSKCUZJV-SNVBAGLBSA-N
XLogP0.74
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(dimethylamino)-3-methylbutyl]-3-methylimidazole-4-carboxamide
CID 122568960
N-(2-bromo-3-methylbutyl)-3-methylimidazole-4-carboxamide
CID 103512202
N-(2-hydroxy-4-methylpentyl)-3-methylimidazole-4-carboxamide
CID 107155312
N-(3-ethyl-2-hydroxypentyl)-3-methylimidazole-4-carboxamide
CID 107261964
N-(2-bromopentyl)-3-methylimidazole-4-carboxamide
CID 103512206
3-methyl-N-propylimidazole-4-carboxamide
CID 23552392
3-methyl-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide
CID 126796065
N-(3-chloropropyl)-3-methylimidazole-4-carboxamide
CID 103511152
2-hydroxy-4-[(3-methylimidazole-4-carbonyl)amino]butanoic acid
CID 107832370
(2S)-2-hydroxy-4-[(3-methylimidazole-4-carbonyl)amino]butanoic acid
CID 107834565
N-(5-chloro-4-methylpentyl)-3-methylimidazole-4-carboxamide
CID 106156832
N-(2-cyanoethyl)-3-methylimidazole-4-carboxamide
CID 103510931

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(dimethylamino)-3-methylbutyl]-3-methylimidazole-4-carboxamide?
The IUPAC name of N-[(2S)-2-(dimethylamino)-3-methylbutyl]-3-methylimidazole-4-carboxamide (CID 125445492) is N-[(2S)-2-(dimethylamino)-3-methylbutyl]-3-methylimidazole-4-carboxamide.
What is the SMILES notation for N-[(2S)-2-(dimethylamino)-3-methylbutyl]-3-methylimidazole-4-carboxamide?
The canonical SMILES for N-[(2S)-2-(dimethylamino)-3-methylbutyl]-3-methylimidazole-4-carboxamide is CC(C)[C@@H](CNC(=O)c1cncn1C)N(C)C.
What is the InChIKey of N-[(2S)-2-(dimethylamino)-3-methylbutyl]-3-methylimidazole-4-carboxamide?
The InChIKey is WVYJWSWSKCUZJV-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H22N4O/c1-9(2)10(15(3)4)7-14-12(17)11-6-13-8-16(11)5/h6,8-10H,7H2,1-5H3,(H,14,17)/t10-/m1/s1.
What are the key properties of N-[(2S)-2-(dimethylamino)-3-methylbutyl]-3-methylimidazole-4-carboxamide?
N-[(2S)-2-(dimethylamino)-3-methylbutyl]-3-methylimidazole-4-carboxamide has a molecular weight of 238.33 g/mol, XLogP of 0.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(dimethylamino)-3-methylbutyl]-3-methylimidazole-4-carboxamide is sourced from PubChem (CID 125445492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).