4-(2-amino-2-oxoethoxy)-N-[(3R,4R)-4-hydroxy-1-(pyridin-2-ylmethyl)azepan-3-yl]benzamide

C21H26N4O4 — CID 26741996

IUPAC4-(2-amino-2-oxoethoxy)-N-[(3R,4R)-4-hydroxy-1-(pyridin-2-ylmethyl)azepan-3-yl]benzamide
SMILESNC(=O)COc1ccc(C(=O)N[C@@H]2CN(Cc3ccccn3)CCC[C@H]2O)cc1
InChIInChI=1S/C21H26N4O4/c22-20(27)14-29-17-8-6-15(7-9-17)21(28)24-18-13-25(11-3-5-19(18)26)12-16-4-1-2-10-23-16/h1-2,4,6-10,18-19,26H,3,5,11-14H2,(H2,22,27)(H,24,28)/t18-,19-/m1/s1
InChIKeyWZYZJYDJXDBUIT-RTBURBONSA-N
MW398.46 g/mol
LogP0.70
Rot. Bonds7

About 4-(2-amino-2-oxoethoxy)-N-[(3R,4R)-4-hydroxy-1-(pyridin-2-ylmethyl)azepan-3-yl]benzamide

4-(2-amino-2-oxoethoxy)-N-[(3R,4R)-4-hydroxy-1-(pyridin-2-ylmethyl)azepan-3-yl]benzamide (PubChem CID 26741996) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is 4-(2-amino-2-oxoethoxy)-N-[(3R,4R)-4-hydroxy-1-(pyridin-2-ylmethyl)azepan-3-yl]benzamide.

Molecular Properties

Compound Name4-(2-amino-2-oxoethoxy)-N-[(3R,4R)-4-hydroxy-1-(pyridin-2-ylmethyl)azepan-3-yl]benzamide
PubChem CID26741996
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Name4-(2-amino-2-oxoethoxy)-N-[(3R,4R)-4-hydroxy-1-(pyridin-2-ylmethyl)azepan-3-yl]benzamide
SMILESNC(=O)COc1ccc(C(=O)N[C@@H]2CN(Cc3ccccn3)CCC[C@H]2O)cc1
InChIInChI=1S/C21H26N4O4/c22-20(27)14-29-17-8-6-15(7-9-17)21(28)24-18-13-25(11-3-5-19(18)26)12-16-4-1-2-10-23-16/h1-2,4,6-10,18-19,26H,3,5,11-14H2,(H2,22,27)(H,24,28)/t18-,19-/m1/s1
InChIKeyWZYZJYDJXDBUIT-RTBURBONSA-N
XLogP0.70
TPSA117.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-(2-amino-2-oxoethoxy)-N-[(3R,4R)-4-hydroxy-1-(pyridin-2-ylmethyl)azepan-3-yl]benzamide with MolForge

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Related Compounds

4-(2-amino-2-oxoethoxy)-N-[1-[(4-fluorophenyl)methyl]-4-hydroxyazepan-3-yl]benzamide
CID 74505277
4-(2-amino-2-oxoethoxy)-N-[4-hydroxy-1-[(3-methoxyphenyl)methyl]azepan-3-yl]benzamide
CID 74505286
N-[(3S,4S)-1-benzyl-4-hydroxyazepan-3-yl]-4-phenylmethoxybenzamide
CID 10836395
(3S,4R)-3-[[4-(2-amino-2-oxoethoxy)benzoyl]amino]-N-(4-fluorophenyl)-4-hydroxyazepane-1-carboxamide
CID 162805171
N-(1-benzyl-4-hydroxyazepan-3-yl)-4-[(4-fluorophenyl)methoxy]benzamide
CID 74418879
4-[[(3R,4R)-4-hydroxy-3-[[4-(2-methoxyethoxy)benzoyl]amino]azepan-1-yl]methyl]benzoic acid
CID 26742263
N-[(3R,4R)-4-hydroxy-1-[(3-methoxyphenyl)methyl]azepan-3-yl]-4-phenylmethoxybenzamide
CID 26741961
N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]furan-3-carboxamide
CID 45180386
3-ethoxy-N-[(3R,4R)-3-hydroxy-1-(pyridin-2-ylmethyl)piperidin-4-yl]benzamide
CID 91834182
4-[3-[(3R)-1-(pyridin-2-ylmethyl)piperidin-3-yl]pyrazin-2-yl]oxybenzamide
CID 95822106
4-hydroxy-N-[4-hydroxy-1-[(4-methoxyphenyl)methyl]azepan-3-yl]benzamide
CID 74505449
N-[2-(3-hydroxypiperidin-1-yl)ethyl]-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxybenzamide
CID 45231108

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-2-oxoethoxy)-N-[(3R,4R)-4-hydroxy-1-(pyridin-2-ylmethyl)azepan-3-yl]benzamide?
The IUPAC name of 4-(2-amino-2-oxoethoxy)-N-[(3R,4R)-4-hydroxy-1-(pyridin-2-ylmethyl)azepan-3-yl]benzamide (CID 26741996) is 4-(2-amino-2-oxoethoxy)-N-[(3R,4R)-4-hydroxy-1-(pyridin-2-ylmethyl)azepan-3-yl]benzamide.
What is the SMILES notation for 4-(2-amino-2-oxoethoxy)-N-[(3R,4R)-4-hydroxy-1-(pyridin-2-ylmethyl)azepan-3-yl]benzamide?
The canonical SMILES for 4-(2-amino-2-oxoethoxy)-N-[(3R,4R)-4-hydroxy-1-(pyridin-2-ylmethyl)azepan-3-yl]benzamide is NC(=O)COc1ccc(C(=O)N[C@@H]2CN(Cc3ccccn3)CCC[C@H]2O)cc1.
What is the InChIKey of 4-(2-amino-2-oxoethoxy)-N-[(3R,4R)-4-hydroxy-1-(pyridin-2-ylmethyl)azepan-3-yl]benzamide?
The InChIKey is WZYZJYDJXDBUIT-RTBURBONSA-N. The full InChI is InChI=1S/C21H26N4O4/c22-20(27)14-29-17-8-6-15(7-9-17)21(28)24-18-13-25(11-3-5-19(18)26)12-16-4-1-2-10-23-16/h1-2,4,6-10,18-19,26H,3,5,11-14H2,(H2,22,27)(H,24,28)/t18-,19-/m1/s1.
What are the key properties of 4-(2-amino-2-oxoethoxy)-N-[(3R,4R)-4-hydroxy-1-(pyridin-2-ylmethyl)azepan-3-yl]benzamide?
4-(2-amino-2-oxoethoxy)-N-[(3R,4R)-4-hydroxy-1-(pyridin-2-ylmethyl)azepan-3-yl]benzamide has a molecular weight of 398.46 g/mol, XLogP of 0.70, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-2-oxoethoxy)-N-[(3R,4R)-4-hydroxy-1-(pyridin-2-ylmethyl)azepan-3-yl]benzamide is sourced from PubChem (CID 26741996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).