N-[4-[2-[di(propan-2-yl)amino]-2-oxoethoxy]phenyl]-3-nitrobenzamide

C21H25N3O5 — CID 9253599

IUPACN-[4-[2-[di(propan-2-yl)amino]-2-oxoethoxy]phenyl]-3-nitrobenzamide
SMILESCC(C)N(C(=O)COc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1)C(C)C
InChIInChI=1S/C21H25N3O5/c1-14(2)23(15(3)4)20(25)13-29-19-10-8-17(9-11-19)22-21(26)16-6-5-7-18(12-16)24(27)28/h5-12,14-15H,13H2,1-4H3,(H,22,26)
InChIKeySFFOUCHHTZYDEV-UHFFFAOYSA-N
MW399.45 g/mol
LogP3.87
Rot. Bonds8

About N-[4-[2-[di(propan-2-yl)amino]-2-oxoethoxy]phenyl]-3-nitrobenzamide

N-[4-[2-[di(propan-2-yl)amino]-2-oxoethoxy]phenyl]-3-nitrobenzamide (PubChem CID 9253599) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is N-[4-[2-[di(propan-2-yl)amino]-2-oxoethoxy]phenyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[4-[2-[di(propan-2-yl)amino]-2-oxoethoxy]phenyl]-3-nitrobenzamide
PubChem CID9253599
Molecular FormulaC21H25N3O5
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC NameN-[4-[2-[di(propan-2-yl)amino]-2-oxoethoxy]phenyl]-3-nitrobenzamide
SMILESCC(C)N(C(=O)COc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1)C(C)C
InChIInChI=1S/C21H25N3O5/c1-14(2)23(15(3)4)20(25)13-29-19-10-8-17(9-11-19)22-21(26)16-6-5-7-18(12-16)24(27)28/h5-12,14-15H,13H2,1-4H3,(H,22,26)
InChIKeySFFOUCHHTZYDEV-UHFFFAOYSA-N
XLogP3.87
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.87
H-Bond Donors ≤ 51
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

N-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]-3-nitrobenzamide
CID 9253557
3-nitro-N-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]benzamide
CID 9253545
N-[4-[2-[[(2S)-butan-2-yl]amino]-2-oxoethoxy]phenyl]-3-nitrobenzamide
CID 9253554
N-[4-[2-[[(2R)-butan-2-yl]amino]-2-oxoethoxy]phenyl]-3-nitrobenzamide
CID 9253549
N-(4-butan-2-yloxyphenyl)-3-nitrobenzamide
CID 17160534
3-nitro-N-(4-pentoxyphenyl)benzamide
CID 2281129
3-nitro-N-(4-prop-2-enoxyphenyl)benzamide
CID 4952466
N-[4-[2-(azepan-1-yl)-2-oxoethoxy]phenyl]-3-nitrobenzamide
CID 9253438
N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]-4-nitrobenzamide
CID 32943243
N-[4-(dimethylamino)phenyl]-3-nitrobenzamide
CID 870378
2-[4-[[3-(4-nitrophenoxy)benzoyl]amino]phenoxy]acetic acid
CID 17172355
N-[3-(3,3-dimethyl-2-oxobutoxy)phenyl]-3-nitrobenzamide
CID 19645279

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[di(propan-2-yl)amino]-2-oxoethoxy]phenyl]-3-nitrobenzamide?
The IUPAC name of N-[4-[2-[di(propan-2-yl)amino]-2-oxoethoxy]phenyl]-3-nitrobenzamide (CID 9253599) is N-[4-[2-[di(propan-2-yl)amino]-2-oxoethoxy]phenyl]-3-nitrobenzamide.
What is the SMILES notation for N-[4-[2-[di(propan-2-yl)amino]-2-oxoethoxy]phenyl]-3-nitrobenzamide?
The canonical SMILES for N-[4-[2-[di(propan-2-yl)amino]-2-oxoethoxy]phenyl]-3-nitrobenzamide is CC(C)N(C(=O)COc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1)C(C)C.
What is the InChIKey of N-[4-[2-[di(propan-2-yl)amino]-2-oxoethoxy]phenyl]-3-nitrobenzamide?
The InChIKey is SFFOUCHHTZYDEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5/c1-14(2)23(15(3)4)20(25)13-29-19-10-8-17(9-11-19)22-21(26)16-6-5-7-18(12-16)24(27)28/h5-12,14-15H,13H2,1-4H3,(H,22,26).
What are the key properties of N-[4-[2-[di(propan-2-yl)amino]-2-oxoethoxy]phenyl]-3-nitrobenzamide?
N-[4-[2-[di(propan-2-yl)amino]-2-oxoethoxy]phenyl]-3-nitrobenzamide has a molecular weight of 399.45 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[di(propan-2-yl)amino]-2-oxoethoxy]phenyl]-3-nitrobenzamide is sourced from PubChem (CID 9253599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).