N-[[2-(methoxymethyl)phenyl]methyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]acetamide

C22H34N4O3 — CID 112841290

IUPACN-[[2-(methoxymethyl)phenyl]methyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]acetamide
SMILESCOCc1ccccc1CNC(=O)CN1CCCN(CC(=O)N2CCCC2)CC1
InChIInChI=1S/C22H34N4O3/c1-29-18-20-8-3-2-7-19(20)15-23-21(27)16-24-9-6-10-25(14-13-24)17-22(28)26-11-4-5-12-26/h2-3,7-8H,4-6,9-18H2,1H3,(H,23,27)
InChIKeyZAICOXBAXRVUST-UHFFFAOYSA-N
MW402.54 g/mol
LogP1.08
Rot. Bonds8

About N-[[2-(methoxymethyl)phenyl]methyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]acetamide

N-[[2-(methoxymethyl)phenyl]methyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]acetamide (PubChem CID 112841290) has the molecular formula C22H34N4O3 and a molecular weight of 402.54 g/mol. Its IUPAC name is N-[[2-(methoxymethyl)phenyl]methyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound NameN-[[2-(methoxymethyl)phenyl]methyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]acetamide
PubChem CID112841290
Molecular FormulaC22H34N4O3
Molecular Weight402.54 g/mol
Exact Mass402.26
IUPAC NameN-[[2-(methoxymethyl)phenyl]methyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]acetamide
SMILESCOCc1ccccc1CNC(=O)CN1CCCN(CC(=O)N2CCCC2)CC1
InChIInChI=1S/C22H34N4O3/c1-29-18-20-8-3-2-7-19(20)15-23-21(27)16-24-9-6-10-25(14-13-24)17-22(28)26-11-4-5-12-26/h2-3,7-8H,4-6,9-18H2,1H3,(H,23,27)
InChIKeyZAICOXBAXRVUST-UHFFFAOYSA-N
XLogP1.08
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2-methylphenyl)methyl]-2-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]acetamide
CID 30738049
N-benzyl-2-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]acetamide
CID 30636341
N-[(2-methoxyphenyl)methyl]-2-pyrrolidin-1-ylacetamide
CID 8901770
2-(azocan-1-yl)-N-[(2-methoxyphenyl)methyl]acetamide
CID 51170947
N-[2-(2-methoxyphenyl)ethyl]-2-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]acetamide
CID 30672521
N-[(2-fluorophenyl)methyl]-2-[4-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-1,4-diazepan-1-yl]acetamide
CID 31313746
(2R)-1-[2-[[2-(methoxymethyl)phenyl]methylamino]-2-oxoethyl]pyrrolidine-2-carboxamide
CID 95625732
2-methoxy-N-[[2-(methoxymethyl)phenyl]methyl]acetamide
CID 60737939
N-benzyl-2-[4-(2-methoxyacetyl)piperazin-1-yl]acetamide
CID 51329271
N-[(2-methoxyphenyl)methyl]-2-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]acetamide
CID 50973366
2-[2-(1-hydroxypropyl)piperidin-1-yl]-N-[[2-(methoxymethyl)phenyl]methyl]acetamide
CID 111333456
N-[[2-(methoxymethyl)phenyl]methyl]-2-(2,2,2-trifluoroethylamino)acetamide
CID 78942336

Frequently Asked Questions

What is the IUPAC name of N-[[2-(methoxymethyl)phenyl]methyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]acetamide?
The IUPAC name of N-[[2-(methoxymethyl)phenyl]methyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]acetamide (CID 112841290) is N-[[2-(methoxymethyl)phenyl]methyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for N-[[2-(methoxymethyl)phenyl]methyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for N-[[2-(methoxymethyl)phenyl]methyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]acetamide is COCc1ccccc1CNC(=O)CN1CCCN(CC(=O)N2CCCC2)CC1.
What is the InChIKey of N-[[2-(methoxymethyl)phenyl]methyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]acetamide?
The InChIKey is ZAICOXBAXRVUST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O3/c1-29-18-20-8-3-2-7-19(20)15-23-21(27)16-24-9-6-10-25(14-13-24)17-22(28)26-11-4-5-12-26/h2-3,7-8H,4-6,9-18H2,1H3,(H,23,27).
What are the key properties of N-[[2-(methoxymethyl)phenyl]methyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]acetamide?
N-[[2-(methoxymethyl)phenyl]methyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]acetamide has a molecular weight of 402.54 g/mol, XLogP of 1.08, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(methoxymethyl)phenyl]methyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 112841290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).