N-[(4S,5S)-5-hydroxy-1-(pyridin-4-ylmethyl)azepan-4-yl]-2-methylpropanamide

C16H25N3O2 — CID 110126651

IUPACN-[(4S,5S)-5-hydroxy-1-(pyridin-4-ylmethyl)azepan-4-yl]-2-methylpropanamide
SMILESCC(C)C(=O)N[C@H]1CCN(Cc2ccncc2)CC[C@@H]1O
InChIInChI=1S/C16H25N3O2/c1-12(2)16(21)18-14-5-9-19(10-6-15(14)20)11-13-3-7-17-8-4-13/h3-4,7-8,12,14-15,20H,5-6,9-11H2,1-2H3,(H,18,21)/t14-,15-/m0/s1
InChIKeyCHGCYNUCQBKPNZ-GJZGRUSLSA-N
MW291.39 g/mol
LogP1.18
Rot. Bonds4

About N-[(4S,5S)-5-hydroxy-1-(pyridin-4-ylmethyl)azepan-4-yl]-2-methylpropanamide

N-[(4S,5S)-5-hydroxy-1-(pyridin-4-ylmethyl)azepan-4-yl]-2-methylpropanamide (PubChem CID 110126651) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is N-[(4S,5S)-5-hydroxy-1-(pyridin-4-ylmethyl)azepan-4-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[(4S,5S)-5-hydroxy-1-(pyridin-4-ylmethyl)azepan-4-yl]-2-methylpropanamide
PubChem CID110126651
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC NameN-[(4S,5S)-5-hydroxy-1-(pyridin-4-ylmethyl)azepan-4-yl]-2-methylpropanamide
SMILESCC(C)C(=O)N[C@H]1CCN(Cc2ccncc2)CC[C@@H]1O
InChIInChI=1S/C16H25N3O2/c1-12(2)16(21)18-14-5-9-19(10-6-15(14)20)11-13-3-7-17-8-4-13/h3-4,7-8,12,14-15,20H,5-6,9-11H2,1-2H3,(H,18,21)/t14-,15-/m0/s1
InChIKeyCHGCYNUCQBKPNZ-GJZGRUSLSA-N
XLogP1.18
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-3-(methylamino)-N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]propanamide;dihydrochloride
CID 119848192
4-amino-N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]pentanamide
CID 120564614
3-amino-N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]butanamide;dihydrochloride
CID 119848202
(2S)-N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-2-(1,2,4-triazol-1-yl)propanamide
CID 129368215
2-(2-hydroxyphenyl)-N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]acetamide
CID 134813153
2-pyridin-3-yl-N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]acetamide
CID 91774888
3-piperidin-4-yl-N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]butanamide
CID 119848199
1-(2-ethyl-2-hydroxybutyl)-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]urea
CID 136579762
1-benzyl-N-(1-pyridin-4-ylpropan-2-yl)piperidine-4-carboxamide
CID 138044187
N,4-dimethyl-N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]pentanamide
CID 60605546
2-methoxy-2-methyl-N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]propanamide
CID 136524347
2-(propan-2-ylamino)-N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]pyridine-3-carboxamide
CID 154746519

Frequently Asked Questions

What is the IUPAC name of N-[(4S,5S)-5-hydroxy-1-(pyridin-4-ylmethyl)azepan-4-yl]-2-methylpropanamide?
The IUPAC name of N-[(4S,5S)-5-hydroxy-1-(pyridin-4-ylmethyl)azepan-4-yl]-2-methylpropanamide (CID 110126651) is N-[(4S,5S)-5-hydroxy-1-(pyridin-4-ylmethyl)azepan-4-yl]-2-methylpropanamide.
What is the SMILES notation for N-[(4S,5S)-5-hydroxy-1-(pyridin-4-ylmethyl)azepan-4-yl]-2-methylpropanamide?
The canonical SMILES for N-[(4S,5S)-5-hydroxy-1-(pyridin-4-ylmethyl)azepan-4-yl]-2-methylpropanamide is CC(C)C(=O)N[C@H]1CCN(Cc2ccncc2)CC[C@@H]1O.
What is the InChIKey of N-[(4S,5S)-5-hydroxy-1-(pyridin-4-ylmethyl)azepan-4-yl]-2-methylpropanamide?
The InChIKey is CHGCYNUCQBKPNZ-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-12(2)16(21)18-14-5-9-19(10-6-15(14)20)11-13-3-7-17-8-4-13/h3-4,7-8,12,14-15,20H,5-6,9-11H2,1-2H3,(H,18,21)/t14-,15-/m0/s1.
What are the key properties of N-[(4S,5S)-5-hydroxy-1-(pyridin-4-ylmethyl)azepan-4-yl]-2-methylpropanamide?
N-[(4S,5S)-5-hydroxy-1-(pyridin-4-ylmethyl)azepan-4-yl]-2-methylpropanamide has a molecular weight of 291.39 g/mol, XLogP of 1.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S,5S)-5-hydroxy-1-(pyridin-4-ylmethyl)azepan-4-yl]-2-methylpropanamide is sourced from PubChem (CID 110126651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).