(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(3,5-dimethylphenyl)-N-methylpropanamide

C22H26N4O — CID 119943430

IUPAC(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(3,5-dimethylphenyl)-N-methylpropanamide
SMILESCc1cc(C)cc(N(C)C(=O)[C@@H](N)Cc2cn(Cc3ccccc3)cn2)c1
InChIInChI=1S/C22H26N4O/c1-16-9-17(2)11-20(10-16)25(3)22(27)21(23)12-19-14-26(15-24-19)13-18-7-5-4-6-8-18/h4-11,14-15,21H,12-13,23H2,1-3H3/t21-/m0/s1
InChIKeySJLUMSZNWHQBGN-NRFANRHFSA-N
MW362.48 g/mol
LogP3.08
Rot. Bonds6

About (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(3,5-dimethylphenyl)-N-methylpropanamide

(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(3,5-dimethylphenyl)-N-methylpropanamide (PubChem CID 119943430) has the molecular formula C22H26N4O and a molecular weight of 362.48 g/mol. Its IUPAC name is (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(3,5-dimethylphenyl)-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(3,5-dimethylphenyl)-N-methylpropanamide
PubChem CID119943430
Molecular FormulaC22H26N4O
Molecular Weight362.48 g/mol
Exact Mass362.21
IUPAC Name(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(3,5-dimethylphenyl)-N-methylpropanamide
SMILESCc1cc(C)cc(N(C)C(=O)[C@@H](N)Cc2cn(Cc3ccccc3)cn2)c1
InChIInChI=1S/C22H26N4O/c1-16-9-17(2)11-20(10-16)25(3)22(27)21(23)12-19-14-26(15-24-19)13-18-7-5-4-6-8-18/h4-11,14-15,21H,12-13,23H2,1-3H3/t21-/m0/s1
InChIKeySJLUMSZNWHQBGN-NRFANRHFSA-N
XLogP3.08
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-methyl-N-[(4-methylphenyl)methyl]propanamide;dihydrochloride
CID 119681900
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-ethyl-N-(2-phenylethyl)propanamide
CID 119736341
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N,N-bis(prop-2-enyl)propanamide
CID 120607749
3-[[(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoyl]-methylamino]-N,2-dimethylpropanamide
CID 119818696
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-methyl-N-[2-(2-methylphenoxy)ethyl]propanamide;dihydrochloride
CID 119695642
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[2-(4-fluorophenyl)ethyl]-N-methylpropanamide;dihydrochloride
CID 119739113
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-ethyl-N-[2-(ethylamino)-2-oxoethyl]propanamide;dihydrochloride
CID 119726698
(2S)-2-amino-N-[2-[2-[[(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoyl]amino]ethylamino]ethyl]-3-(1-benzylimidazol-4-yl)propanamide
CID 11827812
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[2-(dimethylamino)-2-oxoethyl]-N-(2-methoxyethyl)propanamide
CID 119729874
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-methyl-N-(oxolan-3-ylmethyl)propanamide;dihydrochloride
CID 119814556
2-[[(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoyl]amino]-2-methylpropanoic acid
CID 178096968
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(2,2-dimethyl-3-phenylpropyl)propanamide;dihydrochloride
CID 119794372

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(3,5-dimethylphenyl)-N-methylpropanamide?
The IUPAC name of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(3,5-dimethylphenyl)-N-methylpropanamide (CID 119943430) is (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(3,5-dimethylphenyl)-N-methylpropanamide.
What is the SMILES notation for (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(3,5-dimethylphenyl)-N-methylpropanamide?
The canonical SMILES for (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(3,5-dimethylphenyl)-N-methylpropanamide is Cc1cc(C)cc(N(C)C(=O)[C@@H](N)Cc2cn(Cc3ccccc3)cn2)c1.
What is the InChIKey of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(3,5-dimethylphenyl)-N-methylpropanamide?
The InChIKey is SJLUMSZNWHQBGN-NRFANRHFSA-N. The full InChI is InChI=1S/C22H26N4O/c1-16-9-17(2)11-20(10-16)25(3)22(27)21(23)12-19-14-26(15-24-19)13-18-7-5-4-6-8-18/h4-11,14-15,21H,12-13,23H2,1-3H3/t21-/m0/s1.
What are the key properties of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(3,5-dimethylphenyl)-N-methylpropanamide?
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(3,5-dimethylphenyl)-N-methylpropanamide has a molecular weight of 362.48 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(3,5-dimethylphenyl)-N-methylpropanamide is sourced from PubChem (CID 119943430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).