N-cyclopropyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-3-nitrobenzamide

C20H21N3O5 — CID 133286961

IUPACN-cyclopropyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-3-nitrobenzamide
SMILESO=C(NC1CC1)c1ccc(NCc2ccc3c(c2)OCCCO3)c([N+](=O)[O-])c1
InChIInChI=1S/C20H21N3O5/c24-20(22-15-4-5-15)14-3-6-16(17(11-14)23(25)26)21-12-13-2-7-18-19(10-13)28-9-1-8-27-18/h2-3,6-7,10-11,15,21H,1,4-5,8-9,12H2,(H,22,24)
InChIKeyHDQLYSBLQXHPOI-UHFFFAOYSA-N
MW383.40 g/mol
LogP3.26
Rot. Bonds6

About N-cyclopropyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-3-nitrobenzamide

N-cyclopropyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-3-nitrobenzamide (PubChem CID 133286961) has the molecular formula C20H21N3O5 and a molecular weight of 383.40 g/mol. Its IUPAC name is N-cyclopropyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-3-nitrobenzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-3-nitrobenzamide
PubChem CID133286961
Molecular FormulaC20H21N3O5
Molecular Weight383.40 g/mol
Exact Mass383.15
IUPAC NameN-cyclopropyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-3-nitrobenzamide
SMILESO=C(NC1CC1)c1ccc(NCc2ccc3c(c2)OCCCO3)c([N+](=O)[O-])c1
InChIInChI=1S/C20H21N3O5/c24-20(22-15-4-5-15)14-3-6-16(17(11-14)23(25)26)21-12-13-2-7-18-19(10-13)28-9-1-8-27-18/h2-3,6-7,10-11,15,21H,1,4-5,8-9,12H2,(H,22,24)
InChIKeyHDQLYSBLQXHPOI-UHFFFAOYSA-N
XLogP3.26
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 53.26
H-Bond Donors ≤ 52
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-cyclopropyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-nitrobenzamide
CID 51300912
4-(1,3-benzodioxol-5-ylmethylamino)-3-nitro-N-propan-2-ylbenzamide
CID 46681407
[4-(1,3-benzodioxol-5-ylmethylamino)-3-nitrophenyl]-phenylmethanone
CID 4780108
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-nitro-4-(trifluoromethyl)aniline
CID 75415547
N-cyclopropyl-3-nitro-4-[(2-phenyloxan-3-yl)methylamino]benzamide
CID 47983492
N-cyclopropyl-3-nitro-4-[(2-piperidin-1-ylphenyl)methylamino]benzamide
CID 133439652
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-nitroaniline
CID 33106856
4-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-N-cyclopropyl-3-nitrobenzamide
CID 133435711
N-cyclohexyl-4-(cyclohexylamino)-3-nitrobenzamide
CID 2959407
4-(benzylamino)-3-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119453893
N-cyclohexyl-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 51254591
N-(4-ethylcyclohexyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 112816440

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-3-nitrobenzamide?
The IUPAC name of N-cyclopropyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-3-nitrobenzamide (CID 133286961) is N-cyclopropyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-3-nitrobenzamide.
What is the SMILES notation for N-cyclopropyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-3-nitrobenzamide?
The canonical SMILES for N-cyclopropyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-3-nitrobenzamide is O=C(NC1CC1)c1ccc(NCc2ccc3c(c2)OCCCO3)c([N+](=O)[O-])c1.
What is the InChIKey of N-cyclopropyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-3-nitrobenzamide?
The InChIKey is HDQLYSBLQXHPOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5/c24-20(22-15-4-5-15)14-3-6-16(17(11-14)23(25)26)21-12-13-2-7-18-19(10-13)28-9-1-8-27-18/h2-3,6-7,10-11,15,21H,1,4-5,8-9,12H2,(H,22,24).
What are the key properties of N-cyclopropyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-3-nitrobenzamide?
N-cyclopropyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-3-nitrobenzamide has a molecular weight of 383.40 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-3-nitrobenzamide is sourced from PubChem (CID 133286961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).