N-ethyl-N-methyl-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide

C12H23N3O — CID 116655848

IUPACN-ethyl-N-methyl-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide
SMILESCCN(C)C(=O)N1CCCN2CCCC2C1
InChIInChI=1S/C12H23N3O/c1-3-13(2)12(16)15-9-5-8-14-7-4-6-11(14)10-15/h11H,3-10H2,1-2H3
InChIKeyLYFXKEFXIXVOIM-UHFFFAOYSA-N
MW225.34 g/mol
LogP1.23
Rot. Bonds1

About N-ethyl-N-methyl-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide

N-ethyl-N-methyl-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide (PubChem CID 116655848) has the molecular formula C12H23N3O and a molecular weight of 225.34 g/mol. Its IUPAC name is N-ethyl-N-methyl-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide.

Molecular Properties

Compound NameN-ethyl-N-methyl-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide
PubChem CID116655848
Molecular FormulaC12H23N3O
Molecular Weight225.34 g/mol
Exact Mass225.18
IUPAC NameN-ethyl-N-methyl-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide
SMILESCCN(C)C(=O)N1CCCN2CCCC2C1
InChIInChI=1S/C12H23N3O/c1-3-13(2)12(16)15-9-5-8-14-7-4-6-11(14)10-15/h11H,3-10H2,1-2H3
InChIKeyLYFXKEFXIXVOIM-UHFFFAOYSA-N
XLogP1.23
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.34
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze N-ethyl-N-methyl-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide 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

N,3-diethyl-N-methylpiperidine-1-carboxamide
CID 116654344
3-carbamothioyl-N-ethyl-N-methylpiperidine-1-carboxamide
CID 79159569
4-amino-1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methylbutan-1-one
CID 80544959
N-ethyl-N-methyl-4-propan-2-ylazepane-1-carboxamide
CID 116656255
3-[methyl-(3-piperidin-1-ylpyrrolidine-1-carbonyl)amino]propanoic acid
CID 63548492
1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(butan-2-ylamino)ethanone
CID 55164061
2-amino-1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)propan-1-one
CID 63151715
(2S)-2-amino-1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)propan-1-one
CID 63151458
3-amino-1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)butan-1-one
CID 63151719
3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methyl-3-oxopropanoic acid
CID 114898402
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl(cyclopropyl)methanone
CID 49224332
4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76992014

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-methyl-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide?
The IUPAC name of N-ethyl-N-methyl-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide (CID 116655848) is N-ethyl-N-methyl-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide.
What is the SMILES notation for N-ethyl-N-methyl-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide?
The canonical SMILES for N-ethyl-N-methyl-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide is CCN(C)C(=O)N1CCCN2CCCC2C1.
What is the InChIKey of N-ethyl-N-methyl-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide?
The InChIKey is LYFXKEFXIXVOIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O/c1-3-13(2)12(16)15-9-5-8-14-7-4-6-11(14)10-15/h11H,3-10H2,1-2H3.
What are the key properties of N-ethyl-N-methyl-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide?
N-ethyl-N-methyl-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide has a molecular weight of 225.34 g/mol, XLogP of 1.23, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-methyl-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide is sourced from PubChem (CID 116655848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).