N-cyclopropyl-3-nitro-4-[(2-phenyloxan-3-yl)methylamino]benzamide

C22H25N3O4 — CID 47983492

IUPACN-cyclopropyl-3-nitro-4-[(2-phenyloxan-3-yl)methylamino]benzamide
SMILESO=C(NC1CC1)c1ccc(NCC2CCCOC2c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H25N3O4/c26-22(24-18-9-10-18)16-8-11-19(20(13-16)25(27)28)23-14-17-7-4-12-29-21(17)15-5-2-1-3-6-15/h1-3,5-6,8,11,13,17-18,21,23H,4,7,9-10,12,14H2,(H,24,26)
InChIKeyKZHBFUOVZCMIRL-UHFFFAOYSA-N
MW395.46 g/mol
LogP4.07
Rot. Bonds7

About N-cyclopropyl-3-nitro-4-[(2-phenyloxan-3-yl)methylamino]benzamide

N-cyclopropyl-3-nitro-4-[(2-phenyloxan-3-yl)methylamino]benzamide (PubChem CID 47983492) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is N-cyclopropyl-3-nitro-4-[(2-phenyloxan-3-yl)methylamino]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-3-nitro-4-[(2-phenyloxan-3-yl)methylamino]benzamide
PubChem CID47983492
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC NameN-cyclopropyl-3-nitro-4-[(2-phenyloxan-3-yl)methylamino]benzamide
SMILESO=C(NC1CC1)c1ccc(NCC2CCCOC2c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H25N3O4/c26-22(24-18-9-10-18)16-8-11-19(20(13-16)25(27)28)23-14-17-7-4-12-29-21(17)15-5-2-1-3-6-15/h1-3,5-6,8,11,13,17-18,21,23H,4,7,9-10,12,14H2,(H,24,26)
InChIKeyKZHBFUOVZCMIRL-UHFFFAOYSA-N
XLogP4.07
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2,4-dinitro-N-[(2-phenyloxolan-3-yl)methyl]aniline
CID 133353449
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CID 133439652
N-cyclopropyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-3-nitrobenzamide
CID 133286961
N-cyclopropyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-nitrobenzamide
CID 51300912
N-naphthalen-2-yl-3-nitro-4-[[(2S)-oxolan-2-yl]methylamino]benzamide
CID 9187125
4-(cyclopropylamino)-3-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 7923143
N-cyclopropyl-4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-3-nitrobenzamide
CID 133399750
3-nitro-4-[[(2S)-oxolan-2-yl]methylamino]-N-propan-2-ylbenzamide
CID 41013296
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-(8-azabicyclo[3.2.1]octan-3-yl)-4-(benzylamino)-3-nitrobenzamide;hydrochloride
CID 119459195

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-nitro-4-[(2-phenyloxan-3-yl)methylamino]benzamide?
The IUPAC name of N-cyclopropyl-3-nitro-4-[(2-phenyloxan-3-yl)methylamino]benzamide (CID 47983492) is N-cyclopropyl-3-nitro-4-[(2-phenyloxan-3-yl)methylamino]benzamide.
What is the SMILES notation for N-cyclopropyl-3-nitro-4-[(2-phenyloxan-3-yl)methylamino]benzamide?
The canonical SMILES for N-cyclopropyl-3-nitro-4-[(2-phenyloxan-3-yl)methylamino]benzamide is O=C(NC1CC1)c1ccc(NCC2CCCOC2c2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of N-cyclopropyl-3-nitro-4-[(2-phenyloxan-3-yl)methylamino]benzamide?
The InChIKey is KZHBFUOVZCMIRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4/c26-22(24-18-9-10-18)16-8-11-19(20(13-16)25(27)28)23-14-17-7-4-12-29-21(17)15-5-2-1-3-6-15/h1-3,5-6,8,11,13,17-18,21,23H,4,7,9-10,12,14H2,(H,24,26).
What are the key properties of N-cyclopropyl-3-nitro-4-[(2-phenyloxan-3-yl)methylamino]benzamide?
N-cyclopropyl-3-nitro-4-[(2-phenyloxan-3-yl)methylamino]benzamide has a molecular weight of 395.46 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-nitro-4-[(2-phenyloxan-3-yl)methylamino]benzamide is sourced from PubChem (CID 47983492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).