3-methoxy-N-methyl-N-[(4R)-1-[2-(4-methylpiperidin-1-yl)acetyl]azepan-4-yl]benzamide

C23H35N3O3 — CID 92631886

IUPAC3-methoxy-N-methyl-N-[(4R)-1-[2-(4-methylpiperidin-1-yl)acetyl]azepan-4-yl]benzamide
SMILESCOc1cccc(C(=O)N(C)[C@@H]2CCCN(C(=O)CN3CCC(C)CC3)CC2)c1
InChIInChI=1S/C23H35N3O3/c1-18-9-13-25(14-10-18)17-22(27)26-12-5-7-20(11-15-26)24(2)23(28)19-6-4-8-21(16-19)29-3/h4,6,8,16,18,20H,5,7,9-15,17H2,1-3H3/t20-/m1/s1
InChIKeyMAKYRRVHYZBDFV-HXUWFJFHSA-N
MW401.55 g/mol
LogP2.88
Rot. Bonds5

About 3-methoxy-N-methyl-N-[(4R)-1-[2-(4-methylpiperidin-1-yl)acetyl]azepan-4-yl]benzamide

3-methoxy-N-methyl-N-[(4R)-1-[2-(4-methylpiperidin-1-yl)acetyl]azepan-4-yl]benzamide (PubChem CID 92631886) has the molecular formula C23H35N3O3 and a molecular weight of 401.55 g/mol. Its IUPAC name is 3-methoxy-N-methyl-N-[(4R)-1-[2-(4-methylpiperidin-1-yl)acetyl]azepan-4-yl]benzamide.

Molecular Properties

Compound Name3-methoxy-N-methyl-N-[(4R)-1-[2-(4-methylpiperidin-1-yl)acetyl]azepan-4-yl]benzamide
PubChem CID92631886
Molecular FormulaC23H35N3O3
Molecular Weight401.55 g/mol
Exact Mass401.27
IUPAC Name3-methoxy-N-methyl-N-[(4R)-1-[2-(4-methylpiperidin-1-yl)acetyl]azepan-4-yl]benzamide
SMILESCOc1cccc(C(=O)N(C)[C@@H]2CCCN(C(=O)CN3CCC(C)CC3)CC2)c1
InChIInChI=1S/C23H35N3O3/c1-18-9-13-25(14-10-18)17-22(27)26-12-5-7-20(11-15-26)24(2)23(28)19-6-4-8-21(16-19)29-3/h4,6,8,16,18,20H,5,7,9-15,17H2,1-3H3/t20-/m1/s1
InChIKeyMAKYRRVHYZBDFV-HXUWFJFHSA-N
XLogP2.88
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(4-methoxybenzoyl)piperidin-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
CID 55500827
N-methyl-N-[1-[2-(4-methylpiperidin-1-yl)acetyl]azepan-4-yl]-1-phenylmethanesulfonamide
CID 110248479
1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-(3-methoxybenzoyl)piperazin-1-yl]ethanone
CID 51926336
3-methoxy-N-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]benzamide
CID 112995627
3-fluoro-N-[(4R)-1-(3-fluorobenzoyl)azepan-4-yl]-N-methylbenzamide
CID 97060954
N-cycloheptyl-3-methoxy-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 50779474
1-(3-methoxyphenyl)-4-[2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]butane-1,4-dione
CID 110625756
2-(4-methylpiperidin-1-yl)-1-pyrrolidin-1-ylethanone
CID 39903910
3-methoxy-N-methyl-N-pyrrolidin-3-ylbenzamide
CID 60806673
1-[4-[(E)-2-(3-methoxyphenyl)ethenyl]piperidin-1-yl]-2-morpholin-4-ylethanone
CID 59686356
N-cyclopentyl-3,5-dimethoxy-N-methylbenzamide
CID 28566540
1-(3-methoxybenzoyl)-N-[2-(4-methylpiperidin-1-yl)ethyl]pyrrolidine-3-carboxamide
CID 110246723

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-methyl-N-[(4R)-1-[2-(4-methylpiperidin-1-yl)acetyl]azepan-4-yl]benzamide?
The IUPAC name of 3-methoxy-N-methyl-N-[(4R)-1-[2-(4-methylpiperidin-1-yl)acetyl]azepan-4-yl]benzamide (CID 92631886) is 3-methoxy-N-methyl-N-[(4R)-1-[2-(4-methylpiperidin-1-yl)acetyl]azepan-4-yl]benzamide.
What is the SMILES notation for 3-methoxy-N-methyl-N-[(4R)-1-[2-(4-methylpiperidin-1-yl)acetyl]azepan-4-yl]benzamide?
The canonical SMILES for 3-methoxy-N-methyl-N-[(4R)-1-[2-(4-methylpiperidin-1-yl)acetyl]azepan-4-yl]benzamide is COc1cccc(C(=O)N(C)[C@@H]2CCCN(C(=O)CN3CCC(C)CC3)CC2)c1.
What is the InChIKey of 3-methoxy-N-methyl-N-[(4R)-1-[2-(4-methylpiperidin-1-yl)acetyl]azepan-4-yl]benzamide?
The InChIKey is MAKYRRVHYZBDFV-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H35N3O3/c1-18-9-13-25(14-10-18)17-22(27)26-12-5-7-20(11-15-26)24(2)23(28)19-6-4-8-21(16-19)29-3/h4,6,8,16,18,20H,5,7,9-15,17H2,1-3H3/t20-/m1/s1.
What are the key properties of 3-methoxy-N-methyl-N-[(4R)-1-[2-(4-methylpiperidin-1-yl)acetyl]azepan-4-yl]benzamide?
3-methoxy-N-methyl-N-[(4R)-1-[2-(4-methylpiperidin-1-yl)acetyl]azepan-4-yl]benzamide has a molecular weight of 401.55 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-methyl-N-[(4R)-1-[2-(4-methylpiperidin-1-yl)acetyl]azepan-4-yl]benzamide is sourced from PubChem (CID 92631886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).