N-[(3R,4R)-4-hydroxy-1-(1-methylpiperidin-4-yl)azepan-3-yl]-4-(2-methoxyethoxy)benzamide

C22H35N3O4 — CID 26742217

IUPACN-[(3R,4R)-4-hydroxy-1-(1-methylpiperidin-4-yl)azepan-3-yl]-4-(2-methoxyethoxy)benzamide
SMILESCOCCOc1ccc(C(=O)N[C@@H]2CN(C3CCN(C)CC3)CCC[C@H]2O)cc1
InChIInChI=1S/C22H35N3O4/c1-24-12-9-18(10-13-24)25-11-3-4-21(26)20(16-25)23-22(27)17-5-7-19(8-6-17)29-15-14-28-2/h5-8,18,20-21,26H,3-4,9-16H2,1-2H3,(H,23,27)/t20-,21-/m1/s1
InChIKeyFGECBEWQRBMMQU-NHCUHLMSSA-N
MW405.54 g/mol
LogP1.36
Rot. Bonds7

About N-[(3R,4R)-4-hydroxy-1-(1-methylpiperidin-4-yl)azepan-3-yl]-4-(2-methoxyethoxy)benzamide

N-[(3R,4R)-4-hydroxy-1-(1-methylpiperidin-4-yl)azepan-3-yl]-4-(2-methoxyethoxy)benzamide (PubChem CID 26742217) has the molecular formula C22H35N3O4 and a molecular weight of 405.54 g/mol. Its IUPAC name is N-[(3R,4R)-4-hydroxy-1-(1-methylpiperidin-4-yl)azepan-3-yl]-4-(2-methoxyethoxy)benzamide.

Molecular Properties

Compound NameN-[(3R,4R)-4-hydroxy-1-(1-methylpiperidin-4-yl)azepan-3-yl]-4-(2-methoxyethoxy)benzamide
PubChem CID26742217
Molecular FormulaC22H35N3O4
Molecular Weight405.54 g/mol
Exact Mass405.26
IUPAC NameN-[(3R,4R)-4-hydroxy-1-(1-methylpiperidin-4-yl)azepan-3-yl]-4-(2-methoxyethoxy)benzamide
SMILESCOCCOc1ccc(C(=O)N[C@@H]2CN(C3CCN(C)CC3)CCC[C@H]2O)cc1
InChIInChI=1S/C22H35N3O4/c1-24-12-9-18(10-13-24)25-11-3-4-21(26)20(16-25)23-22(27)17-5-7-19(8-6-17)29-15-14-28-2/h5-8,18,20-21,26H,3-4,9-16H2,1-2H3,(H,23,27)/t20-,21-/m1/s1
InChIKeyFGECBEWQRBMMQU-NHCUHLMSSA-N
XLogP1.36
TPSA74.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(3R,4R)-4-hydroxy-1-(1-methylpiperidin-4-yl)azepan-3-yl]-4-(2-pyrrolidin-1-ylethoxy)benzamide
CID 45360401
N-[4-hydroxy-1-(1-methylpiperidin-4-yl)azepan-3-yl]-4-(2-morpholin-4-ylethoxy)benzamide
CID 74505316
N-[(3R,4R)-4-hydroxy-1-(1-methylpiperidin-4-yl)azepan-3-yl]-4-prop-2-ynoxybenzamide
CID 26742120
4-[[(3R,4R)-4-hydroxy-3-[[4-(2-methoxyethoxy)benzoyl]amino]azepan-1-yl]methyl]benzoic acid
CID 26742263
2-(4-methoxyphenoxy)-N-[(3S)-1-(1-methylpiperidin-4-yl)piperidin-3-yl]acetamide
CID 28957064
N-[(3R)-1-(1-methylpiperidin-4-yl)piperidin-3-yl]-4-methylsulfanylbenzamide
CID 26409604
4-(4-methoxyphenyl)-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-4-oxobutanamide
CID 45175838
4-(2-methoxyethoxy)-N-[(1R,2S)-2-(piperidin-1-ylmethyl)cyclohexyl]benzamide
CID 24873264
4-[(4-chlorophenoxy)methyl]-N-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]benzamide
CID 118711000
ethyl 4-[(3S)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]piperidine-1-carboxylate
CID 46873778
(3R,4R)-4-hydroxy-3-[(4-methoxybenzoyl)amino]-N-propan-2-ylazepane-1-carboxamide
CID 26742078
N-benzyl-4-hydroxy-3-[[4-(2-morpholin-4-ylethoxy)benzoyl]amino]azepane-1-carboxamide
CID 74505305

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-4-hydroxy-1-(1-methylpiperidin-4-yl)azepan-3-yl]-4-(2-methoxyethoxy)benzamide?
The IUPAC name of N-[(3R,4R)-4-hydroxy-1-(1-methylpiperidin-4-yl)azepan-3-yl]-4-(2-methoxyethoxy)benzamide (CID 26742217) is N-[(3R,4R)-4-hydroxy-1-(1-methylpiperidin-4-yl)azepan-3-yl]-4-(2-methoxyethoxy)benzamide.
What is the SMILES notation for N-[(3R,4R)-4-hydroxy-1-(1-methylpiperidin-4-yl)azepan-3-yl]-4-(2-methoxyethoxy)benzamide?
The canonical SMILES for N-[(3R,4R)-4-hydroxy-1-(1-methylpiperidin-4-yl)azepan-3-yl]-4-(2-methoxyethoxy)benzamide is COCCOc1ccc(C(=O)N[C@@H]2CN(C3CCN(C)CC3)CCC[C@H]2O)cc1.
What is the InChIKey of N-[(3R,4R)-4-hydroxy-1-(1-methylpiperidin-4-yl)azepan-3-yl]-4-(2-methoxyethoxy)benzamide?
The InChIKey is FGECBEWQRBMMQU-NHCUHLMSSA-N. The full InChI is InChI=1S/C22H35N3O4/c1-24-12-9-18(10-13-24)25-11-3-4-21(26)20(16-25)23-22(27)17-5-7-19(8-6-17)29-15-14-28-2/h5-8,18,20-21,26H,3-4,9-16H2,1-2H3,(H,23,27)/t20-,21-/m1/s1.
What are the key properties of N-[(3R,4R)-4-hydroxy-1-(1-methylpiperidin-4-yl)azepan-3-yl]-4-(2-methoxyethoxy)benzamide?
N-[(3R,4R)-4-hydroxy-1-(1-methylpiperidin-4-yl)azepan-3-yl]-4-(2-methoxyethoxy)benzamide has a molecular weight of 405.54 g/mol, XLogP of 1.36, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-4-hydroxy-1-(1-methylpiperidin-4-yl)azepan-3-yl]-4-(2-methoxyethoxy)benzamide is sourced from PubChem (CID 26742217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).