N-[2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]pent-4-enamide

C20H30N2O2 — CID 45180628

IUPACN-[2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]pent-4-enamide
SMILESC=CCCC(=O)NCCN1Cc2ccccc2OC(CCCC)C1
InChIInChI=1S/C20H30N2O2/c1-3-5-10-18-16-22(14-13-21-20(23)12-6-4-2)15-17-9-7-8-11-19(17)24-18/h4,7-9,11,18H,2-3,5-6,10,12-16H2,1H3,(H,21,23)
InChIKeyIWJXBSVIZUZQBO-UHFFFAOYSA-N
MW330.47 g/mol
LogP3.52
Rot. Bonds9

About N-[2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]pent-4-enamide

N-[2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]pent-4-enamide (PubChem CID 45180628) has the molecular formula C20H30N2O2 and a molecular weight of 330.47 g/mol. Its IUPAC name is N-[2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]pent-4-enamide.

Molecular Properties

Compound NameN-[2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]pent-4-enamide
PubChem CID45180628
Molecular FormulaC20H30N2O2
Molecular Weight330.47 g/mol
Exact Mass330.23
IUPAC NameN-[2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]pent-4-enamide
SMILESC=CCCC(=O)NCCN1Cc2ccccc2OC(CCCC)C1
InChIInChI=1S/C20H30N2O2/c1-3-5-10-18-16-22(14-13-21-20(23)12-6-4-2)15-17-9-7-8-11-19(17)24-18/h4,7-9,11,18H,2-3,5-6,10,12-16H2,1H3,(H,21,23)
InChIKeyIWJXBSVIZUZQBO-UHFFFAOYSA-N
XLogP3.52
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]acetamide
CID 45170550
N-[2-[(2R)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 42429003
3-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(3-hydroxy-2,2-dimethylpropyl)propanamide
CID 45204878
N-[2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]oxolane-3-carboxamide
CID 45184270
N-[2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]thiophene-3-carboxamide
CID 45187666
N-[2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-5-methylpyrazine-2-carboxamide
CID 45205053
N-[2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-1,2,5-thiadiazole-3-carboxamide
CID 45178943
3-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(3-methyl-2-pyridinyl)methyl]propanamide
CID 45209724
3-[(2S)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(6-methyl-2-pyridinyl)methyl]propanamide
CID 42248010
3-[(2S)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(1,3-thiazol-2-ylmethyl)propanamide
CID 42372483
3-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(3-methyl-1,2-oxazol-5-yl)methyl]propanamide
CID 126465143
N-(1,3-benzodioxol-5-ylmethyl)-3-[(2R)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanamide
CID 42168328

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]pent-4-enamide?
The IUPAC name of N-[2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]pent-4-enamide (CID 45180628) is N-[2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]pent-4-enamide.
What is the SMILES notation for N-[2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]pent-4-enamide?
The canonical SMILES for N-[2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]pent-4-enamide is C=CCCC(=O)NCCN1Cc2ccccc2OC(CCCC)C1.
What is the InChIKey of N-[2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]pent-4-enamide?
The InChIKey is IWJXBSVIZUZQBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O2/c1-3-5-10-18-16-22(14-13-21-20(23)12-6-4-2)15-17-9-7-8-11-19(17)24-18/h4,7-9,11,18H,2-3,5-6,10,12-16H2,1H3,(H,21,23).
What are the key properties of N-[2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]pent-4-enamide?
N-[2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]pent-4-enamide has a molecular weight of 330.47 g/mol, XLogP of 3.52, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]pent-4-enamide is sourced from PubChem (CID 45180628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).