2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-ethyl-N-naphthalen-1-ylacetamide

C22H29N3O — CID 49235557

IUPAC2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-ethyl-N-naphthalen-1-ylacetamide
SMILESCCN(C(=O)CN1CCCN2CCCC2C1)c1cccc2ccccc12
InChIInChI=1S/C22H29N3O/c1-2-25(21-12-5-9-18-8-3-4-11-20(18)21)22(26)17-23-13-7-15-24-14-6-10-19(24)16-23/h3-5,8-9,11-12,19H,2,6-7,10,13-17H2,1H3
InChIKeyODLHOZSONQLEOB-UHFFFAOYSA-N
MW351.49 g/mol
LogP3.36
Rot. Bonds4

About 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-ethyl-N-naphthalen-1-ylacetamide

2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-ethyl-N-naphthalen-1-ylacetamide (PubChem CID 49235557) has the molecular formula C22H29N3O and a molecular weight of 351.49 g/mol. Its IUPAC name is 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-ethyl-N-naphthalen-1-ylacetamide.

Molecular Properties

Compound Name2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-ethyl-N-naphthalen-1-ylacetamide
PubChem CID49235557
Molecular FormulaC22H29N3O
Molecular Weight351.49 g/mol
Exact Mass351.23
IUPAC Name2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-ethyl-N-naphthalen-1-ylacetamide
SMILESCCN(C(=O)CN1CCCN2CCCC2C1)c1cccc2ccccc12
InChIInChI=1S/C22H29N3O/c1-2-25(21-12-5-9-18-8-3-4-11-20(18)21)22(26)17-23-13-7-15-24-14-6-10-19(24)16-23/h3-5,8-9,11-12,19H,2,6-7,10,13-17H2,1H3
InChIKeyODLHOZSONQLEOB-UHFFFAOYSA-N
XLogP3.36
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-ethyl-N-naphthalen-1-ylacetamide with MolForge

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Related Compounds

2-(3-aminopiperidin-1-yl)-N-ethyl-N-(2-methylphenyl)acetamide
CID 61297602
3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-N-ethyl-N-(2-methylphenyl)propanamide
CID 91835004
(9aS)-2-(naphthalen-1-ylmethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 95053254
N-(2-cyanoethyl)-N-(2,3-dimethylphenyl)-2-(3-pyrrolidin-1-ylpiperidin-1-yl)acetamide
CID 87014450
2-[(3S)-3-(azepan-1-yl)piperidin-1-yl]-N,N-diethylacetamide
CID 95616410
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-ethyl-N-naphthalen-1-ylacetamide
CID 55614658
N-[1-[2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl]piperidin-4-yl]-4-fluorobenzamide
CID 34790921
2-[4-(2-ethoxyphenyl)piperazin-1-yl]-N-ethyl-N-naphthalen-1-ylacetamide
CID 36846496
N-ethyl-2-[4-(3-methoxyphenyl)piperazin-1-yl]-N-naphthalen-1-ylacetamide
CID 38124429
1-[2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl]-N-(4-methyl-2-pyridinyl)piperidine-4-carboxamide
CID 55816301
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(4-methoxyphenyl)ethanone
CID 63151115
N-ethyl-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-N-(2-methylphenyl)acetamide
CID 115966759

Frequently Asked Questions

What is the IUPAC name of 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-ethyl-N-naphthalen-1-ylacetamide?
The IUPAC name of 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-ethyl-N-naphthalen-1-ylacetamide (CID 49235557) is 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-ethyl-N-naphthalen-1-ylacetamide.
What is the SMILES notation for 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-ethyl-N-naphthalen-1-ylacetamide?
The canonical SMILES for 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-ethyl-N-naphthalen-1-ylacetamide is CCN(C(=O)CN1CCCN2CCCC2C1)c1cccc2ccccc12.
What is the InChIKey of 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-ethyl-N-naphthalen-1-ylacetamide?
The InChIKey is ODLHOZSONQLEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O/c1-2-25(21-12-5-9-18-8-3-4-11-20(18)21)22(26)17-23-13-7-15-24-14-6-10-19(24)16-23/h3-5,8-9,11-12,19H,2,6-7,10,13-17H2,1H3.
What are the key properties of 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-ethyl-N-naphthalen-1-ylacetamide?
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-ethyl-N-naphthalen-1-ylacetamide has a molecular weight of 351.49 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-ethyl-N-naphthalen-1-ylacetamide is sourced from PubChem (CID 49235557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).