N-[4-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-4-oxobutyl]-2,2-dimethylpropanamide

C20H30N2O4 — CID 55593927

IUPACN-[4-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-4-oxobutyl]-2,2-dimethylpropanamide
SMILESCC(NC(=O)CCCNC(=O)C(C)(C)C)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C20H30N2O4/c1-14(15-8-9-16-17(13-15)26-12-6-11-25-16)22-18(23)7-5-10-21-19(24)20(2,3)4/h8-9,13-14H,5-7,10-12H2,1-4H3,(H,21,24)(H,22,23)
InChIKeyIUAVDNUACADULX-UHFFFAOYSA-N
MW362.47 g/mol
LogP2.97
Rot. Bonds6

About N-[4-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-4-oxobutyl]-2,2-dimethylpropanamide

N-[4-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-4-oxobutyl]-2,2-dimethylpropanamide (PubChem CID 55593927) has the molecular formula C20H30N2O4 and a molecular weight of 362.47 g/mol. Its IUPAC name is N-[4-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-4-oxobutyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[4-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-4-oxobutyl]-2,2-dimethylpropanamide
PubChem CID55593927
Molecular FormulaC20H30N2O4
Molecular Weight362.47 g/mol
Exact Mass362.22
IUPAC NameN-[4-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-4-oxobutyl]-2,2-dimethylpropanamide
SMILESCC(NC(=O)CCCNC(=O)C(C)(C)C)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C20H30N2O4/c1-14(15-8-9-16-17(13-15)26-12-6-11-25-16)22-18(23)7-5-10-21-19(24)20(2,3)4/h8-9,13-14H,5-7,10-12H2,1-4H3,(H,21,24)(H,22,23)
InChIKeyIUAVDNUACADULX-UHFFFAOYSA-N
XLogP2.97
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxobutyl]-2,2-dimethylpropanamide
CID 51339826
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 46451961
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3,3-dimethylbutanamide
CID 47111685
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-4-phenylmethoxybutanamide
CID 94345223
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butanamide
CID 55713294
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2,2-dimethylpropanamide
CID 35071968
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(propan-2-ylamino)propanamide
CID 60853625
5-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-5-oxopentanoic acid
CID 39853266
N-[4-[1-(1,3-benzodioxol-5-yl)ethylamino]-4-oxobutyl]furan-2-carboxamide
CID 42934368
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[(4,6-dimethylpyrimidin-2-yl)amino]propanamide
CID 92614769
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-oxo-1,3-thiazolidin-3-yl)acetamide
CID 51983168
2-tert-butylsulfanyl-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
CID 78792513

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-4-oxobutyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[4-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-4-oxobutyl]-2,2-dimethylpropanamide (CID 55593927) is N-[4-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-4-oxobutyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[4-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-4-oxobutyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[4-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-4-oxobutyl]-2,2-dimethylpropanamide is CC(NC(=O)CCCNC(=O)C(C)(C)C)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-[4-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-4-oxobutyl]-2,2-dimethylpropanamide?
The InChIKey is IUAVDNUACADULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O4/c1-14(15-8-9-16-17(13-15)26-12-6-11-25-16)22-18(23)7-5-10-21-19(24)20(2,3)4/h8-9,13-14H,5-7,10-12H2,1-4H3,(H,21,24)(H,22,23).
What are the key properties of N-[4-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-4-oxobutyl]-2,2-dimethylpropanamide?
N-[4-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-4-oxobutyl]-2,2-dimethylpropanamide has a molecular weight of 362.47 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-4-oxobutyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 55593927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).