3-[(2-methyl-3-phenylmethoxypropyl)carbamoyl]-5-nitrobenzoic acid

C19H20N2O6 — CID 119182962

IUPAC3-[(2-methyl-3-phenylmethoxypropyl)carbamoyl]-5-nitrobenzoic acid
SMILESCC(CNC(=O)c1cc(C(=O)O)cc([N+](=O)[O-])c1)COCc1ccccc1
InChIInChI=1S/C19H20N2O6/c1-13(11-27-12-14-5-3-2-4-6-14)10-20-18(22)15-7-16(19(23)24)9-17(8-15)21(25)26/h2-9,13H,10-12H2,1H3,(H,20,22)(H,23,24)
InChIKeyYXDYFWOVNNEBAD-UHFFFAOYSA-N
MW372.38 g/mol
LogP2.88
Rot. Bonds9

About 3-[(2-methyl-3-phenylmethoxypropyl)carbamoyl]-5-nitrobenzoic acid

3-[(2-methyl-3-phenylmethoxypropyl)carbamoyl]-5-nitrobenzoic acid (PubChem CID 119182962) has the molecular formula C19H20N2O6 and a molecular weight of 372.38 g/mol. Its IUPAC name is 3-[(2-methyl-3-phenylmethoxypropyl)carbamoyl]-5-nitrobenzoic acid.

Molecular Properties

Compound Name3-[(2-methyl-3-phenylmethoxypropyl)carbamoyl]-5-nitrobenzoic acid
PubChem CID119182962
Molecular FormulaC19H20N2O6
Molecular Weight372.38 g/mol
Exact Mass372.13
IUPAC Name3-[(2-methyl-3-phenylmethoxypropyl)carbamoyl]-5-nitrobenzoic acid
SMILESCC(CNC(=O)c1cc(C(=O)O)cc([N+](=O)[O-])c1)COCc1ccccc1
InChIInChI=1S/C19H20N2O6/c1-13(11-27-12-14-5-3-2-4-6-14)10-20-18(22)15-7-16(19(23)24)9-17(8-15)21(25)26/h2-9,13H,10-12H2,1H3,(H,20,22)(H,23,24)
InChIKeyYXDYFWOVNNEBAD-UHFFFAOYSA-N
XLogP2.88
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 52.88
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

3-(2-hydroxypropylcarbamoyl)-5-nitrobenzoic acid
CID 22754121
3,5-dinitro-N-(2-phenylmethoxyethyl)benzamide
CID 563554
3,5-dinitrobenzoic acid;(2R)-2-phenylmethoxypropan-1-ol
CID 71407886
N-benzyl-3,5-dinitrobenzamide
CID 4296325
N-benzyl-3,5-dinitro(11C)benzamide
CID 71606848
3-amino-5-nitro-N-(2-phenylmethoxyethyl)benzamide
CID 143923107
5-amino-2-methyl-N-(2-methyl-3-phenylmethoxypropyl)benzamide
CID 120625790
2-(methylamino)-N-(2-methyl-3-phenylmethoxypropyl)acetamide
CID 119750653
3,5-dinitro-N-[(2R)-1-phenylpropan-2-yl]benzamide
CID 14747473
2-methyl-3-(methylamino)-N-(2-methyl-3-phenylmethoxypropyl)propanamide;hydrochloride
CID 119750664
4-nitro-N-(2-phenylmethoxyethyl)benzamide
CID 99818504
4-methyl-5-[(3-nitrobenzoyl)amino]pentanoic acid
CID 82684189

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-3-phenylmethoxypropyl)carbamoyl]-5-nitrobenzoic acid?
The IUPAC name of 3-[(2-methyl-3-phenylmethoxypropyl)carbamoyl]-5-nitrobenzoic acid (CID 119182962) is 3-[(2-methyl-3-phenylmethoxypropyl)carbamoyl]-5-nitrobenzoic acid.
What is the SMILES notation for 3-[(2-methyl-3-phenylmethoxypropyl)carbamoyl]-5-nitrobenzoic acid?
The canonical SMILES for 3-[(2-methyl-3-phenylmethoxypropyl)carbamoyl]-5-nitrobenzoic acid is CC(CNC(=O)c1cc(C(=O)O)cc([N+](=O)[O-])c1)COCc1ccccc1.
What is the InChIKey of 3-[(2-methyl-3-phenylmethoxypropyl)carbamoyl]-5-nitrobenzoic acid?
The InChIKey is YXDYFWOVNNEBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O6/c1-13(11-27-12-14-5-3-2-4-6-14)10-20-18(22)15-7-16(19(23)24)9-17(8-15)21(25)26/h2-9,13H,10-12H2,1H3,(H,20,22)(H,23,24).
What are the key properties of 3-[(2-methyl-3-phenylmethoxypropyl)carbamoyl]-5-nitrobenzoic acid?
3-[(2-methyl-3-phenylmethoxypropyl)carbamoyl]-5-nitrobenzoic acid has a molecular weight of 372.38 g/mol, XLogP of 2.88, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-3-phenylmethoxypropyl)carbamoyl]-5-nitrobenzoic acid is sourced from PubChem (CID 119182962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).