(2S)-N-(2-hydroxyethyl)-N-(1H-imidazol-2-ylmethyl)-4-methyl-2-(methylamino)pentanamide

C13H24N4O2 — CID 137339926

IUPAC(2S)-N-(2-hydroxyethyl)-N-(1H-imidazol-2-ylmethyl)-4-methyl-2-(methylamino)pentanamide
SMILESCN[C@@H](CC(C)C)C(=O)N(CCO)Cc1ncc[nH]1
InChIInChI=1S/C13H24N4O2/c1-10(2)8-11(14-3)13(19)17(6-7-18)9-12-15-4-5-16-12/h4-5,10-11,14,18H,6-9H2,1-3H3,(H,15,16)/t11-/m0/s1
InChIKeyKMVIWVOWVHLPHB-NSHDSACASA-N
MW268.36 g/mol
LogP0.36
Rot. Bonds8

About (2S)-N-(2-hydroxyethyl)-N-(1H-imidazol-2-ylmethyl)-4-methyl-2-(methylamino)pentanamide

(2S)-N-(2-hydroxyethyl)-N-(1H-imidazol-2-ylmethyl)-4-methyl-2-(methylamino)pentanamide (PubChem CID 137339926) has the molecular formula C13H24N4O2 and a molecular weight of 268.36 g/mol. Its IUPAC name is (2S)-N-(2-hydroxyethyl)-N-(1H-imidazol-2-ylmethyl)-4-methyl-2-(methylamino)pentanamide.

Molecular Properties

Compound Name(2S)-N-(2-hydroxyethyl)-N-(1H-imidazol-2-ylmethyl)-4-methyl-2-(methylamino)pentanamide
PubChem CID137339926
Molecular FormulaC13H24N4O2
Molecular Weight268.36 g/mol
Exact Mass268.19
IUPAC Name(2S)-N-(2-hydroxyethyl)-N-(1H-imidazol-2-ylmethyl)-4-methyl-2-(methylamino)pentanamide
SMILESCN[C@@H](CC(C)C)C(=O)N(CCO)Cc1ncc[nH]1
InChIInChI=1S/C13H24N4O2/c1-10(2)8-11(14-3)13(19)17(6-7-18)9-12-15-4-5-16-12/h4-5,10-11,14,18H,6-9H2,1-3H3,(H,15,16)/t11-/m0/s1
InChIKeyKMVIWVOWVHLPHB-NSHDSACASA-N
XLogP0.36
TPSA81.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-(2-hydroxyethyl)-N-(1H-imidazol-2-ylmethyl)-2-(methylamino)propanamide
CID 137344532
(2R,3S)-N-(2-hydroxyethyl)-N-(1H-imidazol-2-ylmethyl)-3-methyl-2-(methylamino)pentanamide;dihydrochloride
CID 154916259
(2S,3S)-2-amino-N-(2-hydroxyethyl)-N-(1H-imidazol-2-ylmethyl)-3-methylpentanamide;dihydrochloride
CID 154918160
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-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
tris((2S)-3-(1H-imidazol-2-yl)-N-methyl-2-(methylamino)propanamide);molecular iodine;zinc
CID 159201596
cis-(1R,2S)-1-N-tert-butyl-2-N-(2-hydroxyethyl)-2-N-(1H-imidazol-2-ylmethyl)cyclohexane-1,2-dicarboxamide
CID 135100104
N-(2-hydroxyethyl)-N-(1H-imidazol-2-ylmethyl)spiro[2.3]hexane-2-carboxamide
CID 135096164

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-hydroxyethyl)-N-(1H-imidazol-2-ylmethyl)-4-methyl-2-(methylamino)pentanamide?
The IUPAC name of (2S)-N-(2-hydroxyethyl)-N-(1H-imidazol-2-ylmethyl)-4-methyl-2-(methylamino)pentanamide (CID 137339926) is (2S)-N-(2-hydroxyethyl)-N-(1H-imidazol-2-ylmethyl)-4-methyl-2-(methylamino)pentanamide.
What is the SMILES notation for (2S)-N-(2-hydroxyethyl)-N-(1H-imidazol-2-ylmethyl)-4-methyl-2-(methylamino)pentanamide?
The canonical SMILES for (2S)-N-(2-hydroxyethyl)-N-(1H-imidazol-2-ylmethyl)-4-methyl-2-(methylamino)pentanamide is CN[C@@H](CC(C)C)C(=O)N(CCO)Cc1ncc[nH]1.
What is the InChIKey of (2S)-N-(2-hydroxyethyl)-N-(1H-imidazol-2-ylmethyl)-4-methyl-2-(methylamino)pentanamide?
The InChIKey is KMVIWVOWVHLPHB-NSHDSACASA-N. The full InChI is InChI=1S/C13H24N4O2/c1-10(2)8-11(14-3)13(19)17(6-7-18)9-12-15-4-5-16-12/h4-5,10-11,14,18H,6-9H2,1-3H3,(H,15,16)/t11-/m0/s1.
What are the key properties of (2S)-N-(2-hydroxyethyl)-N-(1H-imidazol-2-ylmethyl)-4-methyl-2-(methylamino)pentanamide?
(2S)-N-(2-hydroxyethyl)-N-(1H-imidazol-2-ylmethyl)-4-methyl-2-(methylamino)pentanamide has a molecular weight of 268.36 g/mol, XLogP of 0.36, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-hydroxyethyl)-N-(1H-imidazol-2-ylmethyl)-4-methyl-2-(methylamino)pentanamide is sourced from PubChem (CID 137339926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).