N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-methyl-3-(2-methylimidazol-1-yl)propanamide

C21H29N3O3 — CID 46958350

IUPACN-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-methyl-3-(2-methylimidazol-1-yl)propanamide
SMILESCc1nccn1CC(C)C(=O)NC(c1ccc2c(c1)OCCCO2)C(C)C
InChIInChI=1S/C21H29N3O3/c1-14(2)20(17-6-7-18-19(12-17)27-11-5-10-26-18)23-21(25)15(3)13-24-9-8-22-16(24)4/h6-9,12,14-15,20H,5,10-11,13H2,1-4H3,(H,23,25)
InChIKeyCMZANBKOEOYXAK-UHFFFAOYSA-N
MW371.48 g/mol
LogP3.50
Rot. Bonds6

About N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-methyl-3-(2-methylimidazol-1-yl)propanamide

N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-methyl-3-(2-methylimidazol-1-yl)propanamide (PubChem CID 46958350) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-methyl-3-(2-methylimidazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-methyl-3-(2-methylimidazol-1-yl)propanamide
PubChem CID46958350
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC NameN-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-methyl-3-(2-methylimidazol-1-yl)propanamide
SMILESCc1nccn1CC(C)C(=O)NC(c1ccc2c(c1)OCCCO2)C(C)C
InChIInChI=1S/C21H29N3O3/c1-14(2)20(17-6-7-18-19(12-17)27-11-5-10-26-18)23-21(25)15(3)13-24-9-8-22-16(24)4/h6-9,12,14-15,20H,5,10-11,13H2,1-4H3,(H,23,25)
InChIKeyCMZANBKOEOYXAK-UHFFFAOYSA-N
XLogP3.50
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-methyl-3-(2-methylimidazol-1-yl)propanamide 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-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[4-(1-methylimidazol-2-yl)piperazin-1-yl]acetamide
CID 97079237
(2S)-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(3,5-dimethylpyrazol-1-yl)pentanamide
CID 92586805
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-6-methylpyridine-3-carboxamide
CID 51931428
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-phenylsulfanylacetamide
CID 9007504
ethyl 4-[2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl]piperazine-1-carboxylate
CID 8545853
ethyl 4-[2-[[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl]piperazine-1-carboxylate
CID 8545873
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(2,4-dioxopyrimidin-1-yl)acetamide
CID 42941035
N-[2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]carbamoylamino]ethyl]acetamide
CID 94183507
N-[2-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]carbamoylamino]ethyl]acetamide
CID 53499267
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[4-(5-methyltetrazol-1-yl)phenyl]acetamide
CID 46969041
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(4-fluorophenoxy)propanamide
CID 43022125
(2R)-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(4-fluorophenoxy)propanamide
CID 30804445

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-methyl-3-(2-methylimidazol-1-yl)propanamide?
The IUPAC name of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-methyl-3-(2-methylimidazol-1-yl)propanamide (CID 46958350) is N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-methyl-3-(2-methylimidazol-1-yl)propanamide.
What is the SMILES notation for N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-methyl-3-(2-methylimidazol-1-yl)propanamide?
The canonical SMILES for N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-methyl-3-(2-methylimidazol-1-yl)propanamide is Cc1nccn1CC(C)C(=O)NC(c1ccc2c(c1)OCCCO2)C(C)C.
What is the InChIKey of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-methyl-3-(2-methylimidazol-1-yl)propanamide?
The InChIKey is CMZANBKOEOYXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-14(2)20(17-6-7-18-19(12-17)27-11-5-10-26-18)23-21(25)15(3)13-24-9-8-22-16(24)4/h6-9,12,14-15,20H,5,10-11,13H2,1-4H3,(H,23,25).
What are the key properties of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-methyl-3-(2-methylimidazol-1-yl)propanamide?
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-methyl-3-(2-methylimidazol-1-yl)propanamide has a molecular weight of 371.48 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-methyl-3-(2-methylimidazol-1-yl)propanamide is sourced from PubChem (CID 46958350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).