(2R,3S)-N-(2-hydroxyethyl)-N-(1H-imidazol-2-ylmethyl)-3-methyl-2-(methylamino)pentanamide;dihydrochloride

C13H26Cl2N4O2 — CID 154916259

IUPAC(2R,3S)-N-(2-hydroxyethyl)-N-(1H-imidazol-2-ylmethyl)-3-methyl-2-(methylamino)pentanamide;dihydrochloride
SMILESCC[C@H](C)[C@@H](NC)C(=O)N(CCO)Cc1ncc[nH]1.Cl.Cl
InChIInChI=1S/C13H24N4O2.2ClH/c1-4-10(2)12(14-3)13(19)17(7-8-18)9-11-15-5-6-16-11;;/h5-6,10,12,14,18H,4,7-9H2,1-3H3,(H,15,16);2*1H/t10-,12+;;/m0../s1
InChIKeyQYIDRIWKXOTPKK-VWXHXBRYSA-N
MW341.28 g/mol
LogP1.21
Rot. Bonds8

About (2R,3S)-N-(2-hydroxyethyl)-N-(1H-imidazol-2-ylmethyl)-3-methyl-2-(methylamino)pentanamide;dihydrochloride

(2R,3S)-N-(2-hydroxyethyl)-N-(1H-imidazol-2-ylmethyl)-3-methyl-2-(methylamino)pentanamide;dihydrochloride (PubChem CID 154916259) has the molecular formula C13H26Cl2N4O2 and a molecular weight of 341.28 g/mol. Its IUPAC name is (2R,3S)-N-(2-hydroxyethyl)-N-(1H-imidazol-2-ylmethyl)-3-methyl-2-(methylamino)pentanamide;dihydrochloride.

Molecular Properties

Compound Name(2R,3S)-N-(2-hydroxyethyl)-N-(1H-imidazol-2-ylmethyl)-3-methyl-2-(methylamino)pentanamide;dihydrochloride
PubChem CID154916259
Molecular FormulaC13H26Cl2N4O2
Molecular Weight341.28 g/mol
Exact Mass340.14
IUPAC Name(2R,3S)-N-(2-hydroxyethyl)-N-(1H-imidazol-2-ylmethyl)-3-methyl-2-(methylamino)pentanamide;dihydrochloride
SMILESCC[C@H](C)[C@@H](NC)C(=O)N(CCO)Cc1ncc[nH]1.Cl.Cl
InChIInChI=1S/C13H24N4O2.2ClH/c1-4-10(2)12(14-3)13(19)17(7-8-18)9-11-15-5-6-16-11;;/h5-6,10,12,14,18H,4,7-9H2,1-3H3,(H,15,16);2*1H/t10-,12+;;/m0../s1
InChIKeyQYIDRIWKXOTPKK-VWXHXBRYSA-N
XLogP1.21
TPSA81.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.28
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3S)-2-amino-N-(2-hydroxyethyl)-N-(1H-imidazol-2-ylmethyl)-3-methylpentanamide;dihydrochloride
CID 154918160
(2S)-N-(2-hydroxyethyl)-N-(1H-imidazol-2-ylmethyl)-2-(methylamino)propanamide
CID 137344532
(2S)-N-(2-hydroxyethyl)-N-(1H-imidazol-2-ylmethyl)-4-methyl-2-(methylamino)pentanamide
CID 137339926
(2S,3S)-2-[[1H-imidazol-2-ylmethyl(methyl)carbamoyl]amino]-3-methylpentanoic acid
CID 64518696
2-[cyclohexyl(methyl)amino]-N-(2-hydroxyethyl)-N-(1H-imidazol-2-ylmethyl)propanamide
CID 135115094
N-(1H-imidazol-2-ylmethyl)-N,2-dimethylpropanamide
CID 63929546
N-(2-hydroxyethyl)-N-(1H-imidazol-2-ylmethyl)-4-methylcyclohexane-1-carboxamide
CID 135112882
2-amino-N-(1H-imidazol-2-ylmethyl)-N-methylbutanamide
CID 64517492
N,N-bis(1H-imidazol-2-ylmethyl)propan-2-amine
CID 59825984
2-chloro-N-(1H-imidazol-2-ylmethyl)-N-methylpropanamide
CID 64511881
2-(aminomethyl)-N-(1H-imidazol-2-ylmethyl)-N,3-dimethylbutanamide
CID 64510546
N-(2-hydroxyethyl)-N-(1H-imidazol-2-ylmethyl)-2,4-dimethyl-1,3-oxazole-5-carboxamide
CID 135117198

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-(2-hydroxyethyl)-N-(1H-imidazol-2-ylmethyl)-3-methyl-2-(methylamino)pentanamide;dihydrochloride?
The IUPAC name of (2R,3S)-N-(2-hydroxyethyl)-N-(1H-imidazol-2-ylmethyl)-3-methyl-2-(methylamino)pentanamide;dihydrochloride (CID 154916259) is (2R,3S)-N-(2-hydroxyethyl)-N-(1H-imidazol-2-ylmethyl)-3-methyl-2-(methylamino)pentanamide;dihydrochloride.
What is the SMILES notation for (2R,3S)-N-(2-hydroxyethyl)-N-(1H-imidazol-2-ylmethyl)-3-methyl-2-(methylamino)pentanamide;dihydrochloride?
The canonical SMILES for (2R,3S)-N-(2-hydroxyethyl)-N-(1H-imidazol-2-ylmethyl)-3-methyl-2-(methylamino)pentanamide;dihydrochloride is CC[C@H](C)[C@@H](NC)C(=O)N(CCO)Cc1ncc[nH]1.Cl.Cl.
What is the InChIKey of (2R,3S)-N-(2-hydroxyethyl)-N-(1H-imidazol-2-ylmethyl)-3-methyl-2-(methylamino)pentanamide;dihydrochloride?
The InChIKey is QYIDRIWKXOTPKK-VWXHXBRYSA-N. The full InChI is InChI=1S/C13H24N4O2.2ClH/c1-4-10(2)12(14-3)13(19)17(7-8-18)9-11-15-5-6-16-11;;/h5-6,10,12,14,18H,4,7-9H2,1-3H3,(H,15,16);2*1H/t10-,12+;;/m0../s1.
What are the key properties of (2R,3S)-N-(2-hydroxyethyl)-N-(1H-imidazol-2-ylmethyl)-3-methyl-2-(methylamino)pentanamide;dihydrochloride?
(2R,3S)-N-(2-hydroxyethyl)-N-(1H-imidazol-2-ylmethyl)-3-methyl-2-(methylamino)pentanamide;dihydrochloride has a molecular weight of 341.28 g/mol, XLogP of 1.21, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-N-(2-hydroxyethyl)-N-(1H-imidazol-2-ylmethyl)-3-methyl-2-(methylamino)pentanamide;dihydrochloride is sourced from PubChem (CID 154916259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).