N-[(2S)-1-[[6-(hydroxymethyl)-2-pyridinyl]methylamino]-1-oxobutan-2-yl]benzamide

C18H21N3O3 — CID 138004993

IUPACN-[(2S)-1-[[6-(hydroxymethyl)-2-pyridinyl]methylamino]-1-oxobutan-2-yl]benzamide
SMILESCC[C@H](NC(=O)c1ccccc1)C(=O)NCc1cccc(CO)n1
InChIInChI=1S/C18H21N3O3/c1-2-16(21-17(23)13-7-4-3-5-8-13)18(24)19-11-14-9-6-10-15(12-22)20-14/h3-10,16,22H,2,11-12H2,1H3,(H,19,24)(H,21,23)/t16-/m0/s1
InChIKeyLWKVTGOICWAQNI-INIZCTEOSA-N
MW327.38 g/mol
LogP1.40
Rot. Bonds7

About N-[(2S)-1-[[6-(hydroxymethyl)-2-pyridinyl]methylamino]-1-oxobutan-2-yl]benzamide

N-[(2S)-1-[[6-(hydroxymethyl)-2-pyridinyl]methylamino]-1-oxobutan-2-yl]benzamide (PubChem CID 138004993) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is N-[(2S)-1-[[6-(hydroxymethyl)-2-pyridinyl]methylamino]-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound NameN-[(2S)-1-[[6-(hydroxymethyl)-2-pyridinyl]methylamino]-1-oxobutan-2-yl]benzamide
PubChem CID138004993
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC NameN-[(2S)-1-[[6-(hydroxymethyl)-2-pyridinyl]methylamino]-1-oxobutan-2-yl]benzamide
SMILESCC[C@H](NC(=O)c1ccccc1)C(=O)NCc1cccc(CO)n1
InChIInChI=1S/C18H21N3O3/c1-2-16(21-17(23)13-7-4-3-5-8-13)18(24)19-11-14-9-6-10-15(12-22)20-14/h3-10,16,22H,2,11-12H2,1H3,(H,19,24)(H,21,23)/t16-/m0/s1
InChIKeyLWKVTGOICWAQNI-INIZCTEOSA-N
XLogP1.40
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[6-(hydroxymethyl)-2-pyridinyl]methylamino]-1-oxobutan-2-yl]benzamide?
The IUPAC name of N-[(2S)-1-[[6-(hydroxymethyl)-2-pyridinyl]methylamino]-1-oxobutan-2-yl]benzamide (CID 138004993) is N-[(2S)-1-[[6-(hydroxymethyl)-2-pyridinyl]methylamino]-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for N-[(2S)-1-[[6-(hydroxymethyl)-2-pyridinyl]methylamino]-1-oxobutan-2-yl]benzamide?
The canonical SMILES for N-[(2S)-1-[[6-(hydroxymethyl)-2-pyridinyl]methylamino]-1-oxobutan-2-yl]benzamide is CC[C@H](NC(=O)c1ccccc1)C(=O)NCc1cccc(CO)n1.
What is the InChIKey of N-[(2S)-1-[[6-(hydroxymethyl)-2-pyridinyl]methylamino]-1-oxobutan-2-yl]benzamide?
The InChIKey is LWKVTGOICWAQNI-INIZCTEOSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-2-16(21-17(23)13-7-4-3-5-8-13)18(24)19-11-14-9-6-10-15(12-22)20-14/h3-10,16,22H,2,11-12H2,1H3,(H,19,24)(H,21,23)/t16-/m0/s1.
What are the key properties of N-[(2S)-1-[[6-(hydroxymethyl)-2-pyridinyl]methylamino]-1-oxobutan-2-yl]benzamide?
N-[(2S)-1-[[6-(hydroxymethyl)-2-pyridinyl]methylamino]-1-oxobutan-2-yl]benzamide has a molecular weight of 327.38 g/mol, XLogP of 1.40, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[6-(hydroxymethyl)-2-pyridinyl]methylamino]-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 138004993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).