3-[benzyl(oxan-4-ylmethyl)carbamoyl]-5-nitrobenzoic acid

C21H22N2O6 — CID 119184860

IUPAC3-[benzyl(oxan-4-ylmethyl)carbamoyl]-5-nitrobenzoic acid
SMILESO=C(O)c1cc(C(=O)N(Cc2ccccc2)CC2CCOCC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C21H22N2O6/c24-20(17-10-18(21(25)26)12-19(11-17)23(27)28)22(13-15-4-2-1-3-5-15)14-16-6-8-29-9-7-16/h1-5,10-12,16H,6-9,13-14H2,(H,25,26)
InChIKeyYNIRVHYJGVNANR-UHFFFAOYSA-N
MW398.42 g/mol
LogP3.36
Rot. Bonds7

About 3-[benzyl(oxan-4-ylmethyl)carbamoyl]-5-nitrobenzoic acid

3-[benzyl(oxan-4-ylmethyl)carbamoyl]-5-nitrobenzoic acid (PubChem CID 119184860) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is 3-[benzyl(oxan-4-ylmethyl)carbamoyl]-5-nitrobenzoic acid.

Molecular Properties

Compound Name3-[benzyl(oxan-4-ylmethyl)carbamoyl]-5-nitrobenzoic acid
PubChem CID119184860
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Name3-[benzyl(oxan-4-ylmethyl)carbamoyl]-5-nitrobenzoic acid
SMILESO=C(O)c1cc(C(=O)N(Cc2ccccc2)CC2CCOCC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C21H22N2O6/c24-20(17-10-18(21(25)26)12-19(11-17)23(27)28)22(13-15-4-2-1-3-5-15)14-16-6-8-29-9-7-16/h1-5,10-12,16H,6-9,13-14H2,(H,25,26)
InChIKeyYNIRVHYJGVNANR-UHFFFAOYSA-N
XLogP3.36
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 53.36
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-benzyl-2-chloro-N-(cyclobutylmethyl)-4-nitrobenzamide
CID 60584220
N-benzyl-N-(oxan-4-ylmethyl)pyrrolidine-3-carboxamide
CID 119782436
3,5-dinitro-N,N-bis(pyridin-3-ylmethyl)benzamide
CID 132554500
N-benzyl-N-(oxan-4-ylmethyl)pyrrolidine-3-carboxamide;hydrochloride
CID 119782435
4-[benzyl(oxolan-2-ylmethyl)carbamoyl]benzoic acid
CID 119182310
N-benzyl-N-(cyclobutylmethyl)-4-imidazol-1-yl-3-nitrobenzamide
CID 60584327
2-[methyl(oxan-4-ylmethyl)amino]-1-(3-nitrophenyl)ethanone
CID 63711390
benzyl(cyclopropylmethyl)carbamic acid
CID 68617171
4-amino-N-benzyl-N-(oxan-4-ylmethyl)pentanamide
CID 120562594
N-(furan-2-ylmethyl)-3,5-dinitro-N-(oxolan-2-ylmethyl)benzamide
CID 42664603
N-benzyl-N-(oxan-4-ylmethyl)-2-oxo-3H-1,3-benzoxazole-7-carboxamide
CID 131961335
4-[[benzyl(oxan-4-ylmethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 122023573

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(oxan-4-ylmethyl)carbamoyl]-5-nitrobenzoic acid?
The IUPAC name of 3-[benzyl(oxan-4-ylmethyl)carbamoyl]-5-nitrobenzoic acid (CID 119184860) is 3-[benzyl(oxan-4-ylmethyl)carbamoyl]-5-nitrobenzoic acid.
What is the SMILES notation for 3-[benzyl(oxan-4-ylmethyl)carbamoyl]-5-nitrobenzoic acid?
The canonical SMILES for 3-[benzyl(oxan-4-ylmethyl)carbamoyl]-5-nitrobenzoic acid is O=C(O)c1cc(C(=O)N(Cc2ccccc2)CC2CCOCC2)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-[benzyl(oxan-4-ylmethyl)carbamoyl]-5-nitrobenzoic acid?
The InChIKey is YNIRVHYJGVNANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6/c24-20(17-10-18(21(25)26)12-19(11-17)23(27)28)22(13-15-4-2-1-3-5-15)14-16-6-8-29-9-7-16/h1-5,10-12,16H,6-9,13-14H2,(H,25,26).
What are the key properties of 3-[benzyl(oxan-4-ylmethyl)carbamoyl]-5-nitrobenzoic acid?
3-[benzyl(oxan-4-ylmethyl)carbamoyl]-5-nitrobenzoic acid has a molecular weight of 398.42 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl(oxan-4-ylmethyl)carbamoyl]-5-nitrobenzoic acid is sourced from PubChem (CID 119184860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).