N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

C21H26N2O3 — CID 119526705

IUPACN-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
SMILESCC(C)c1ccc(C(N)CNC(=O)c2ccc3c(c2)OCCCO3)cc1
InChIInChI=1S/C21H26N2O3/c1-14(2)15-4-6-16(7-5-15)18(22)13-23-21(24)17-8-9-19-20(12-17)26-11-3-10-25-19/h4-9,12,14,18H,3,10-11,13,22H2,1-2H3,(H,23,24)
InChIKeyZWAFOTAYJFXXLW-UHFFFAOYSA-N
MW354.45 g/mol
LogP3.40
Rot. Bonds5

About N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide (PubChem CID 119526705) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide.

Molecular Properties

Compound NameN-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
PubChem CID119526705
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC NameN-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
SMILESCC(C)c1ccc(C(N)CNC(=O)c2ccc3c(c2)OCCCO3)cc1
InChIInChI=1S/C21H26N2O3/c1-14(2)15-4-6-16(7-5-15)18(22)13-23-21(24)17-8-9-19-20(12-17)26-11-3-10-25-19/h4-9,12,14,18H,3,10-11,13,22H2,1-2H3,(H,23,24)
InChIKeyZWAFOTAYJFXXLW-UHFFFAOYSA-N
XLogP3.40
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide with MolForge

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Related Compounds

methyl 3-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-2-hydroxypropanoate
CID 103957842
3-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-2-hydroxypropanoic acid
CID 66165831
N-(3,3-difluoro-2-hydroxypropyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 103770457
N-(3-bromo-2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 114313445
N-(3-aminobutyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 63254083
ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)propanoate
CID 61342767
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 93070562
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-4-propanoylbenzamide
CID 119526547
N-[(2R)-2-(ethylamino)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 120651895
N-butyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 51180619
methyl 2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-3-methylpentanoate
CID 71902431
N-[(1S)-1-cyanoethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 95253898

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The IUPAC name of N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide (CID 119526705) is N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide.
What is the SMILES notation for N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The canonical SMILES for N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide is CC(C)c1ccc(C(N)CNC(=O)c2ccc3c(c2)OCCCO3)cc1.
What is the InChIKey of N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The InChIKey is ZWAFOTAYJFXXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-14(2)15-4-6-16(7-5-15)18(22)13-23-21(24)17-8-9-19-20(12-17)26-11-3-10-25-19/h4-9,12,14,18H,3,10-11,13,22H2,1-2H3,(H,23,24).
What are the key properties of N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide has a molecular weight of 354.45 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide is sourced from PubChem (CID 119526705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).