N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methyl-N-(2-methylpropyl)-3-[(4-nitrophenyl)methylamino]propanamide

C25H32ClN3O5 — CID 58080508

IUPACN-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methyl-N-(2-methylpropyl)-3-[(4-nitrophenyl)methylamino]propanamide
SMILESCC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)C(C)CNCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H32ClN3O5/c1-17(2)15-28(16-20-11-22(26)24-23(12-20)33-9-4-10-34-24)25(30)18(3)13-27-14-19-5-7-21(8-6-19)29(31)32/h5-8,11-12,17-18,27H,4,9-10,13-16H2,1-3H3
InChIKeyWUQDAVSJXICDKW-UHFFFAOYSA-N
MW490.00 g/mol
LogP4.82
Rot. Bonds10

About N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methyl-N-(2-methylpropyl)-3-[(4-nitrophenyl)methylamino]propanamide

N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methyl-N-(2-methylpropyl)-3-[(4-nitrophenyl)methylamino]propanamide (PubChem CID 58080508) has the molecular formula C25H32ClN3O5 and a molecular weight of 490.00 g/mol. Its IUPAC name is N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methyl-N-(2-methylpropyl)-3-[(4-nitrophenyl)methylamino]propanamide.

Molecular Properties

Compound NameN-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methyl-N-(2-methylpropyl)-3-[(4-nitrophenyl)methylamino]propanamide
PubChem CID58080508
Molecular FormulaC25H32ClN3O5
Molecular Weight490.00 g/mol
Exact Mass489.20
IUPAC NameN-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methyl-N-(2-methylpropyl)-3-[(4-nitrophenyl)methylamino]propanamide
SMILESCC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)C(C)CNCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H32ClN3O5/c1-17(2)15-28(16-20-11-22(26)24-23(12-20)33-9-4-10-34-24)25(30)18(3)13-27-14-19-5-7-21(8-6-19)29(31)32/h5-8,11-12,17-18,27H,4,9-10,13-16H2,1-3H3
InChIKeyWUQDAVSJXICDKW-UHFFFAOYSA-N
XLogP4.82
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.00
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methyl-3-[(1-methylindol-4-yl)methylamino]-N-(2-methylpropyl)propanamide
CID 58080677
3-(benzylamino)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)propanamide
CID 58080624
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-[2,3-dihydro-1-benzofuran-7-yl(methyl)amino]-2-methyl-N-(2-methylpropyl)propanamide
CID 66726333
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-[(2-methoxyphenyl)methyl-methylamino]-2-methyl-N-(2-methylpropyl)propanamide
CID 66726284
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-[2,3-dihydro-1H-inden-4-yl(methyl)amino]-2-methyl-N-(2-methylpropyl)propanamide
CID 66726441
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylpropan-1-amine
CID 43087517
(3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-[(4-methoxy-3-nitrophenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 66726496
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-ethyl-6-(3-ethylphenyl)-N-(2-methylpropyl)hexanamide
CID 91052292
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(4-nitroanilino)ethyl]acetamide
CID 41388533
1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(3-nitrophenyl)urea
CID 27733728
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)-3-[(2R)-pyrrolidin-2-yl]propanamide
CID 46831872
(2R)-2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-3-methylbutanoic acid
CID 120511120

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methyl-N-(2-methylpropyl)-3-[(4-nitrophenyl)methylamino]propanamide?
The IUPAC name of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methyl-N-(2-methylpropyl)-3-[(4-nitrophenyl)methylamino]propanamide (CID 58080508) is N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methyl-N-(2-methylpropyl)-3-[(4-nitrophenyl)methylamino]propanamide.
What is the SMILES notation for N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methyl-N-(2-methylpropyl)-3-[(4-nitrophenyl)methylamino]propanamide?
The canonical SMILES for N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methyl-N-(2-methylpropyl)-3-[(4-nitrophenyl)methylamino]propanamide is CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)C(C)CNCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methyl-N-(2-methylpropyl)-3-[(4-nitrophenyl)methylamino]propanamide?
The InChIKey is WUQDAVSJXICDKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN3O5/c1-17(2)15-28(16-20-11-22(26)24-23(12-20)33-9-4-10-34-24)25(30)18(3)13-27-14-19-5-7-21(8-6-19)29(31)32/h5-8,11-12,17-18,27H,4,9-10,13-16H2,1-3H3.
What are the key properties of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methyl-N-(2-methylpropyl)-3-[(4-nitrophenyl)methylamino]propanamide?
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methyl-N-(2-methylpropyl)-3-[(4-nitrophenyl)methylamino]propanamide has a molecular weight of 490.00 g/mol, XLogP of 4.82, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methyl-N-(2-methylpropyl)-3-[(4-nitrophenyl)methylamino]propanamide is sourced from PubChem (CID 58080508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).