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

C22H36N4O2 — CID 45170550

IUPAC2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]acetamide
SMILESCCCCC1CN(CC(=O)NCCN2CCN(C)CC2)Cc2ccccc2O1
InChIInChI=1S/C22H36N4O2/c1-3-4-8-20-17-26(16-19-7-5-6-9-21(19)28-20)18-22(27)23-10-11-25-14-12-24(2)13-15-25/h5-7,9,20H,3-4,8,10-18H2,1-2H3,(H,23,27)
InChIKeyVDPMBJCBTGVADP-UHFFFAOYSA-N
MW388.56 g/mol
LogP1.80
Rot. Bonds8

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

2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]acetamide (PubChem CID 45170550) has the molecular formula C22H36N4O2 and a molecular weight of 388.56 g/mol. Its IUPAC name is 2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]acetamide
PubChem CID45170550
Molecular FormulaC22H36N4O2
Molecular Weight388.56 g/mol
Exact Mass388.28
IUPAC Name2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]acetamide
SMILESCCCCC1CN(CC(=O)NCCN2CCN(C)CC2)Cc2ccccc2O1
InChIInChI=1S/C22H36N4O2/c1-3-4-8-20-17-26(16-19-7-5-6-9-21(19)28-20)18-22(27)23-10-11-25-14-12-24(2)13-15-25/h5-7,9,20H,3-4,8,10-18H2,1-2H3,(H,23,27)
InChIKeyVDPMBJCBTGVADP-UHFFFAOYSA-N
XLogP1.80
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.56
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]pent-4-enamide
CID 45180628
2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetic acid
CID 118758994
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]oxolane-3-carboxamide
CID 45184270
2-[(2R)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 42405882
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
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
2-[(2S)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(2S)-2-morpholin-4-yl-2-pyridin-2-ylethyl]acetamide
CID 51901430
2-[(2R)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(2R)-2-morpholin-4-yl-2-pyridin-2-ylethyl]acetamide
CID 26277355
2-[(2S)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(2R)-2-morpholin-4-yl-2-pyridin-2-ylethyl]acetamide
CID 26277357
3-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(3-hydroxy-2,2-dimethylpropyl)propanamide
CID 45204878

Frequently Asked Questions

What is the IUPAC name of 2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]acetamide?
The IUPAC name of 2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]acetamide (CID 45170550) is 2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]acetamide.
What is the SMILES notation for 2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]acetamide?
The canonical SMILES for 2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]acetamide is CCCCC1CN(CC(=O)NCCN2CCN(C)CC2)Cc2ccccc2O1.
What is the InChIKey of 2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]acetamide?
The InChIKey is VDPMBJCBTGVADP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O2/c1-3-4-8-20-17-26(16-19-7-5-6-9-21(19)28-20)18-22(27)23-10-11-25-14-12-24(2)13-15-25/h5-7,9,20H,3-4,8,10-18H2,1-2H3,(H,23,27).
What are the key properties of 2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]acetamide?
2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]acetamide has a molecular weight of 388.56 g/mol, XLogP of 1.80, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]acetamide is sourced from PubChem (CID 45170550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).