2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide

C21H33N3O — CID 95297143

IUPAC2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide
SMILESCC(C)c1ccc(CCNC(=O)CN2CCCN3CCC[C@@H]3C2)cc1
InChIInChI=1S/C21H33N3O/c1-17(2)19-8-6-18(7-9-19)10-11-22-21(25)16-23-12-4-14-24-13-3-5-20(24)15-23/h6-9,17,20H,3-5,10-16H2,1-2H3,(H,22,25)/t20-/m1/s1
InChIKeyPGZWBDIMXRQBCR-HXUWFJFHSA-N
MW343.51 g/mol
LogP2.64
Rot. Bonds6

About 2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide

2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide (PubChem CID 95297143) has the molecular formula C21H33N3O and a molecular weight of 343.51 g/mol. Its IUPAC name is 2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide
PubChem CID95297143
Molecular FormulaC21H33N3O
Molecular Weight343.51 g/mol
Exact Mass343.26
IUPAC Name2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide
SMILESCC(C)c1ccc(CCNC(=O)CN2CCCN3CCC[C@@H]3C2)cc1
InChIInChI=1S/C21H33N3O/c1-17(2)19-8-6-18(7-9-19)10-11-22-21(25)16-23-12-4-14-24-13-3-5-20(24)15-23/h6-9,17,20H,3-5,10-16H2,1-2H3,(H,22,25)/t20-/m1/s1
InChIKeyPGZWBDIMXRQBCR-HXUWFJFHSA-N
XLogP2.64
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.51
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide
CID 146132057
2-(4-cyclopentylpiperazin-1-yl)-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide
CID 34423625
2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide
CID 9131399
2-(3-anilinopyrrolidin-1-yl)-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide
CID 56500528
2-(4-cyclopentyl-1,4-diazepan-1-yl)-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 136527123
N-methyl-1-[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl]piperidine-4-carboxamide
CID 42542896
1-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-(4-propan-2-ylphenyl)propan-1-one
CID 95283468
2-(3-hydroxypiperidin-1-yl)-N-[2-(4-propan-2-yloxyphenyl)ethyl]acetamide
CID 110897518
2-[3-(methylamino)piperidin-1-yl]-N-[2-(4-propan-2-yloxyphenyl)ethyl]acetamide
CID 119919489
2-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide
CID 18087559
2-[3-(methylamino)piperidin-1-yl]-N-[2-(4-propan-2-yloxyphenyl)ethyl]acetamide;hydrochloride
CID 119919488
N-[2-(4-tert-butylphenyl)ethyl]-2-[3-(methylamino)piperidin-1-yl]acetamide
CID 119919792

Frequently Asked Questions

What is the IUPAC name of 2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide?
The IUPAC name of 2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide (CID 95297143) is 2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide?
The canonical SMILES for 2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide is CC(C)c1ccc(CCNC(=O)CN2CCCN3CCC[C@@H]3C2)cc1.
What is the InChIKey of 2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide?
The InChIKey is PGZWBDIMXRQBCR-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H33N3O/c1-17(2)19-8-6-18(7-9-19)10-11-22-21(25)16-23-12-4-14-24-13-3-5-20(24)15-23/h6-9,17,20H,3-5,10-16H2,1-2H3,(H,22,25)/t20-/m1/s1.
What are the key properties of 2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide?
2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide has a molecular weight of 343.51 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide is sourced from PubChem (CID 95297143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).