(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[1-(oxolan-2-yl)ethyl]propanamide;dihydrochloride

C19H28Cl2N4O2 — CID 119728584

IUPAC(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[1-(oxolan-2-yl)ethyl]propanamide;dihydrochloride
SMILESCC(NC(=O)[C@@H](N)Cc1cn(Cc2ccccc2)cn1)C1CCCO1.Cl.Cl
InChIInChI=1S/C19H26N4O2.2ClH/c1-14(18-8-5-9-25-18)22-19(24)17(20)10-16-12-23(13-21-16)11-15-6-3-2-4-7-15;;/h2-4,6-7,12-14,17-18H,5,8-11,20H2,1H3,(H,22,24);2*1H/t14?,17-,18?;;/m0../s1
InChIKeyCCDGWSLTJWMWAJ-TYUHIMKISA-N
MW415.37 g/mol
LogP2.33
Rot. Bonds7

About (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[1-(oxolan-2-yl)ethyl]propanamide;dihydrochloride

(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[1-(oxolan-2-yl)ethyl]propanamide;dihydrochloride (PubChem CID 119728584) has the molecular formula C19H28Cl2N4O2 and a molecular weight of 415.37 g/mol. Its IUPAC name is (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[1-(oxolan-2-yl)ethyl]propanamide;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[1-(oxolan-2-yl)ethyl]propanamide;dihydrochloride
PubChem CID119728584
Molecular FormulaC19H28Cl2N4O2
Molecular Weight415.37 g/mol
Exact Mass414.16
IUPAC Name(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[1-(oxolan-2-yl)ethyl]propanamide;dihydrochloride
SMILESCC(NC(=O)[C@@H](N)Cc1cn(Cc2ccccc2)cn1)C1CCCO1.Cl.Cl
InChIInChI=1S/C19H26N4O2.2ClH/c1-14(18-8-5-9-25-18)22-19(24)17(20)10-16-12-23(13-21-16)11-15-6-3-2-4-7-15;;/h2-4,6-7,12-14,17-18H,5,8-11,20H2,1H3,(H,22,24);2*1H/t14?,17-,18?;;/m0../s1
InChIKeyCCDGWSLTJWMWAJ-TYUHIMKISA-N
XLogP2.33
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.37
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-amino-N-[1-(oxolan-2-yl)ethyl]-3-phenylpropanamide
CID 78985428
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(2-cyclohexylethyl)propanamide;dihydrochloride
CID 119725748
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(2,3-dimethylcyclohexyl)propanamide;dihydrochloride
CID 120607904
2-amino-3-(1-benzylimidazol-4-yl)-N-(1-methylpiperidin-4-yl)propanamide
CID 69137777
2-amino-N-[1-(oxolan-2-yl)ethyl]-4-phenylbutanamide
CID 114925311
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-ethyl-N-(oxolan-2-ylmethyl)propanamide
CID 119750560
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[3-oxo-3-(propan-2-ylamino)propyl]propanamide
CID 119703884
(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-(3-cyclohexyloxypropyl)propanamide
CID 119693451
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(4-propan-2-ylpiperidin-1-yl)propan-1-one;dihydrochloride
CID 119806055
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(1-pyridin-3-ylethyl)propanamide
CID 119998833
(2R)-2-amino-3-(4-hydroxyphenyl)-N-[1-(oxolan-2-yl)ethyl]propanamide
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[1-(oxolan-2-yl)ethyl]propanamide;dihydrochloride?
The IUPAC name of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[1-(oxolan-2-yl)ethyl]propanamide;dihydrochloride (CID 119728584) is (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[1-(oxolan-2-yl)ethyl]propanamide;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[1-(oxolan-2-yl)ethyl]propanamide;dihydrochloride?
The canonical SMILES for (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[1-(oxolan-2-yl)ethyl]propanamide;dihydrochloride is CC(NC(=O)[C@@H](N)Cc1cn(Cc2ccccc2)cn1)C1CCCO1.Cl.Cl.
What is the InChIKey of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[1-(oxolan-2-yl)ethyl]propanamide;dihydrochloride?
The InChIKey is CCDGWSLTJWMWAJ-TYUHIMKISA-N. The full InChI is InChI=1S/C19H26N4O2.2ClH/c1-14(18-8-5-9-25-18)22-19(24)17(20)10-16-12-23(13-21-16)11-15-6-3-2-4-7-15;;/h2-4,6-7,12-14,17-18H,5,8-11,20H2,1H3,(H,22,24);2*1H/t14?,17-,18?;;/m0../s1.
What are the key properties of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[1-(oxolan-2-yl)ethyl]propanamide;dihydrochloride?
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[1-(oxolan-2-yl)ethyl]propanamide;dihydrochloride has a molecular weight of 415.37 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[1-(oxolan-2-yl)ethyl]propanamide;dihydrochloride is sourced from PubChem (CID 119728584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).