N,N-dimethyl-4-[1-[(3S,4R)-4-(pyridin-4-ylmethyl)oxolan-3-yl]imidazol-2-yl]aniline;formic acid

C22H26N4O3 — CID 171711936

IUPACN,N-dimethyl-4-[1-[(3S,4R)-4-(pyridin-4-ylmethyl)oxolan-3-yl]imidazol-2-yl]aniline;formic acid
SMILESCN(C)c1ccc(-c2nccn2[C@@H]2COC[C@@H]2Cc2ccncc2)cc1.O=CO
InChIInChI=1S/C21H24N4O.CH2O2/c1-24(2)19-5-3-17(4-6-19)21-23-11-12-25(21)20-15-26-14-18(20)13-16-7-9-22-10-8-16;2-1-3/h3-12,18,20H,13-15H2,1-2H3;1H,(H,2,3)/t18-,20+;/m0./s1
InChIKeyKVXVEANMZAEAQQ-VKLKMBQZSA-N
MW394.48 g/mol
LogP3.14
Rot. Bonds5

About N,N-dimethyl-4-[1-[(3S,4R)-4-(pyridin-4-ylmethyl)oxolan-3-yl]imidazol-2-yl]aniline;formic acid

N,N-dimethyl-4-[1-[(3S,4R)-4-(pyridin-4-ylmethyl)oxolan-3-yl]imidazol-2-yl]aniline;formic acid (PubChem CID 171711936) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is N,N-dimethyl-4-[1-[(3S,4R)-4-(pyridin-4-ylmethyl)oxolan-3-yl]imidazol-2-yl]aniline;formic acid.

Molecular Properties

Compound NameN,N-dimethyl-4-[1-[(3S,4R)-4-(pyridin-4-ylmethyl)oxolan-3-yl]imidazol-2-yl]aniline;formic acid
PubChem CID171711936
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC NameN,N-dimethyl-4-[1-[(3S,4R)-4-(pyridin-4-ylmethyl)oxolan-3-yl]imidazol-2-yl]aniline;formic acid
SMILESCN(C)c1ccc(-c2nccn2[C@@H]2COC[C@@H]2Cc2ccncc2)cc1.O=CO
InChIInChI=1S/C21H24N4O.CH2O2/c1-24(2)19-5-3-17(4-6-19)21-23-11-12-25(21)20-15-26-14-18(20)13-16-7-9-22-10-8-16;2-1-3/h3-12,18,20H,13-15H2,1-2H3;1H,(H,2,3)/t18-,20+;/m0./s1
InChIKeyKVXVEANMZAEAQQ-VKLKMBQZSA-N
XLogP3.14
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

formic acid;4-[[(3S,4S)-4-[2-(4-methylphenyl)imidazol-1-yl]oxolan-3-yl]methyl]pyridine
CID 171708775
1-[(3S,4S)-4-[2-[4-(dimethylamino)phenyl]imidazol-1-yl]oxolan-3-yl]-N,N-dimethylmethanesulfonamide;formic acid
CID 166599392
4-[[(3R,4S)-4-[2-(3-ethylimidazol-4-yl)imidazol-1-yl]oxolan-3-yl]methyl]pyridine;formic acid
CID 171706955
2-methoxy-4-[1-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]imidazol-2-yl]phenol
CID 166620963
2-methoxy-5-[1-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]imidazol-2-yl]phenol
CID 166620172
4-[[(3S,4S)-4-[2-(4-cyclopentyloxyphenyl)imidazol-1-yl]oxolan-3-yl]methyl]pyridine
CID 166618531
2,6-dimethoxy-4-[1-[(3S,4R)-4-(pyridin-4-ylmethyl)oxolan-3-yl]imidazol-2-yl]phenol
CID 166612194
4-[[(3S,4S)-4-[2-(3-fluoro-4-methoxyphenyl)imidazol-1-yl]oxolan-3-yl]methyl]pyridine
CID 166623160
4-[[(3S,4S)-4-[2-(4-chloro-2-methylphenyl)imidazol-1-yl]oxolan-3-yl]methyl]pyridine
CID 170513336
4-[[(3R,4S)-4-[2-(2,6-difluoro-4-methoxyphenyl)imidazol-1-yl]oxolan-3-yl]methyl]pyridine
CID 166623324
4-[[(3S,4S)-4-[2-(2-methoxy-3,5-dimethylphenyl)imidazol-1-yl]oxolan-3-yl]methyl]pyridine
CID 170512463
5,7-dimethyl-3-[1-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]imidazol-2-yl]pyrazolo[1,5-a]pyrimidine
CID 166620296

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[1-[(3S,4R)-4-(pyridin-4-ylmethyl)oxolan-3-yl]imidazol-2-yl]aniline;formic acid?
The IUPAC name of N,N-dimethyl-4-[1-[(3S,4R)-4-(pyridin-4-ylmethyl)oxolan-3-yl]imidazol-2-yl]aniline;formic acid (CID 171711936) is N,N-dimethyl-4-[1-[(3S,4R)-4-(pyridin-4-ylmethyl)oxolan-3-yl]imidazol-2-yl]aniline;formic acid.
What is the SMILES notation for N,N-dimethyl-4-[1-[(3S,4R)-4-(pyridin-4-ylmethyl)oxolan-3-yl]imidazol-2-yl]aniline;formic acid?
The canonical SMILES for N,N-dimethyl-4-[1-[(3S,4R)-4-(pyridin-4-ylmethyl)oxolan-3-yl]imidazol-2-yl]aniline;formic acid is CN(C)c1ccc(-c2nccn2[C@@H]2COC[C@@H]2Cc2ccncc2)cc1.O=CO.
What is the InChIKey of N,N-dimethyl-4-[1-[(3S,4R)-4-(pyridin-4-ylmethyl)oxolan-3-yl]imidazol-2-yl]aniline;formic acid?
The InChIKey is KVXVEANMZAEAQQ-VKLKMBQZSA-N. The full InChI is InChI=1S/C21H24N4O.CH2O2/c1-24(2)19-5-3-17(4-6-19)21-23-11-12-25(21)20-15-26-14-18(20)13-16-7-9-22-10-8-16;2-1-3/h3-12,18,20H,13-15H2,1-2H3;1H,(H,2,3)/t18-,20+;/m0./s1.
What are the key properties of N,N-dimethyl-4-[1-[(3S,4R)-4-(pyridin-4-ylmethyl)oxolan-3-yl]imidazol-2-yl]aniline;formic acid?
N,N-dimethyl-4-[1-[(3S,4R)-4-(pyridin-4-ylmethyl)oxolan-3-yl]imidazol-2-yl]aniline;formic acid has a molecular weight of 394.48 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[1-[(3S,4R)-4-(pyridin-4-ylmethyl)oxolan-3-yl]imidazol-2-yl]aniline;formic acid is sourced from PubChem (CID 171711936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).