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

C22H31N3O3 — CID 26742120

IUPACN-[(3R,4R)-4-hydroxy-1-(1-methylpiperidin-4-yl)azepan-3-yl]-4-prop-2-ynoxybenzamide
SMILESC#CCOc1ccc(C(=O)N[C@@H]2CN(C3CCN(C)CC3)CCC[C@H]2O)cc1
InChIInChI=1S/C22H31N3O3/c1-3-15-28-19-8-6-17(7-9-19)22(27)23-20-16-25(12-4-5-21(20)26)18-10-13-24(2)14-11-18/h1,6-9,18,20-21,26H,4-5,10-16H2,2H3,(H,23,27)/t20-,21-/m1/s1
InChIKeyPGCHXSIZFNGNHB-NHCUHLMSSA-N
MW385.51 g/mol
LogP1.35
Rot. Bonds5

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

N-[(3R,4R)-4-hydroxy-1-(1-methylpiperidin-4-yl)azepan-3-yl]-4-prop-2-ynoxybenzamide (PubChem CID 26742120) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is N-[(3R,4R)-4-hydroxy-1-(1-methylpiperidin-4-yl)azepan-3-yl]-4-prop-2-ynoxybenzamide.

Molecular Properties

Compound NameN-[(3R,4R)-4-hydroxy-1-(1-methylpiperidin-4-yl)azepan-3-yl]-4-prop-2-ynoxybenzamide
PubChem CID26742120
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC NameN-[(3R,4R)-4-hydroxy-1-(1-methylpiperidin-4-yl)azepan-3-yl]-4-prop-2-ynoxybenzamide
SMILESC#CCOc1ccc(C(=O)N[C@@H]2CN(C3CCN(C)CC3)CCC[C@H]2O)cc1
InChIInChI=1S/C22H31N3O3/c1-3-15-28-19-8-6-17(7-9-19)22(27)23-20-16-25(12-4-5-21(20)26)18-10-13-24(2)14-11-18/h1,6-9,18,20-21,26H,4-5,10-16H2,2H3,(H,23,27)/t20-,21-/m1/s1
InChIKeyPGCHXSIZFNGNHB-NHCUHLMSSA-N
XLogP1.35
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(3R,4R)-4-hydroxy-1-(1-methylpiperidin-4-yl)azepan-3-yl]-4-(2-methoxyethoxy)benzamide
CID 26742217
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
4-[[(3R,4R)-4-hydroxy-3-[(4-prop-2-ynoxybenzoyl)amino]azepan-1-ium-1-yl]methyl]benzoate
CID 26742256
N-[(3R)-1-(1-methylpiperidin-4-yl)piperidin-3-yl]-4-methylsulfanylbenzamide
CID 26409604
2-(4-methoxyphenoxy)-N-[(3S)-1-(1-methylpiperidin-4-yl)piperidin-3-yl]acetamide
CID 28957064
4-[(4-chlorophenoxy)methyl]-N-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]benzamide
CID 118711000
4-(4-methoxyphenyl)-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-4-oxobutanamide
CID 45175838
4-[[(3R,4R)-4-hydroxy-3-[[4-(2-methoxyethoxy)benzoyl]amino]azepan-1-yl]methyl]benzoic acid
CID 26742263
[(3S)-1-(1-methylpiperidin-4-yl)piperidin-3-yl]-(4-phenoxyphenyl)methanone
CID 29185356
N-[(1S,3R)-3-(cyclopropylcarbamoyl)cyclohexyl]-4-prop-2-ynoxybenzamide
CID 96995997
N-[(3S,4S)-1-benzyl-4-hydroxyazepan-3-yl]-4-phenylmethoxybenzamide
CID 10836395

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-4-hydroxy-1-(1-methylpiperidin-4-yl)azepan-3-yl]-4-prop-2-ynoxybenzamide?
The IUPAC name of N-[(3R,4R)-4-hydroxy-1-(1-methylpiperidin-4-yl)azepan-3-yl]-4-prop-2-ynoxybenzamide (CID 26742120) is N-[(3R,4R)-4-hydroxy-1-(1-methylpiperidin-4-yl)azepan-3-yl]-4-prop-2-ynoxybenzamide.
What is the SMILES notation for N-[(3R,4R)-4-hydroxy-1-(1-methylpiperidin-4-yl)azepan-3-yl]-4-prop-2-ynoxybenzamide?
The canonical SMILES for N-[(3R,4R)-4-hydroxy-1-(1-methylpiperidin-4-yl)azepan-3-yl]-4-prop-2-ynoxybenzamide is C#CCOc1ccc(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-prop-2-ynoxybenzamide?
The InChIKey is PGCHXSIZFNGNHB-NHCUHLMSSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-3-15-28-19-8-6-17(7-9-19)22(27)23-20-16-25(12-4-5-21(20)26)18-10-13-24(2)14-11-18/h1,6-9,18,20-21,26H,4-5,10-16H2,2H3,(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-prop-2-ynoxybenzamide?
N-[(3R,4R)-4-hydroxy-1-(1-methylpiperidin-4-yl)azepan-3-yl]-4-prop-2-ynoxybenzamide has a molecular weight of 385.51 g/mol, XLogP of 1.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 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-prop-2-ynoxybenzamide is sourced from PubChem (CID 26742120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).