(2,6-dimethoxyphenyl) 3-[(4-nitrobenzoyl)amino]propanoate

C18H18N2O7 — CID 7698716

IUPAC(2,6-dimethoxyphenyl) 3-[(4-nitrobenzoyl)amino]propanoate
SMILESCOc1cccc(OC)c1OC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H18N2O7/c1-25-14-4-3-5-15(26-2)17(14)27-16(21)10-11-19-18(22)12-6-8-13(9-7-12)20(23)24/h3-9H,10-11H2,1-2H3,(H,19,22)
InChIKeyNHNVRSGIMICZSR-UHFFFAOYSA-N
MW374.35 g/mol
LogP2.34
Rot. Bonds8

About (2,6-dimethoxyphenyl) 3-[(4-nitrobenzoyl)amino]propanoate

(2,6-dimethoxyphenyl) 3-[(4-nitrobenzoyl)amino]propanoate (PubChem CID 7698716) has the molecular formula C18H18N2O7 and a molecular weight of 374.35 g/mol. Its IUPAC name is (2,6-dimethoxyphenyl) 3-[(4-nitrobenzoyl)amino]propanoate.

Molecular Properties

Compound Name(2,6-dimethoxyphenyl) 3-[(4-nitrobenzoyl)amino]propanoate
PubChem CID7698716
Molecular FormulaC18H18N2O7
Molecular Weight374.35 g/mol
Exact Mass374.11
IUPAC Name(2,6-dimethoxyphenyl) 3-[(4-nitrobenzoyl)amino]propanoate
SMILESCOc1cccc(OC)c1OC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H18N2O7/c1-25-14-4-3-5-15(26-2)17(14)27-16(21)10-11-19-18(22)12-6-8-13(9-7-12)20(23)24/h3-9H,10-11H2,1-2H3,(H,19,22)
InChIKeyNHNVRSGIMICZSR-UHFFFAOYSA-N
XLogP2.34
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.35
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[2-[(4-nitrobenzoyl)amino]ethylamino]propanoate
CID 59803620
(4-acetylphenyl) 3-[(4-nitrobenzoyl)amino]propanoate
CID 8763778
(3-methoxyphenyl)methyl 3-[(4-nitrobenzoyl)amino]propanoate
CID 32713096
propyl 3-[(4-nitrobenzoyl)amino]propanoate
CID 9265621
(5-chloro-2-methoxyphenyl)methyl 3-[(4-nitrobenzoyl)amino]propanoate
CID 8936956
bis(2,6-dimethoxyphenyl) butanedioate
CID 91737376
(2-chloro-4-nitrophenyl) 3-benzamidopropanoate
CID 16551848
N-(4-methoxynaphthalen-1-yl)-4-nitrobenzamide
CID 4049338
methyl 2-[3-[(4-nitrobenzoyl)amino]propanoylamino]propanoate
CID 52988701
(2-butoxy-2-oxoethyl) 3-[(4-nitrobenzoyl)amino]propanoate
CID 18269497
N-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-4-nitrobenzamide
CID 4163483
N-[(E)-(2-ethoxy-3-methoxyphenyl)methylideneamino]-4-nitrobenzamide
CID 110506616

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethoxyphenyl) 3-[(4-nitrobenzoyl)amino]propanoate?
The IUPAC name of (2,6-dimethoxyphenyl) 3-[(4-nitrobenzoyl)amino]propanoate (CID 7698716) is (2,6-dimethoxyphenyl) 3-[(4-nitrobenzoyl)amino]propanoate.
What is the SMILES notation for (2,6-dimethoxyphenyl) 3-[(4-nitrobenzoyl)amino]propanoate?
The canonical SMILES for (2,6-dimethoxyphenyl) 3-[(4-nitrobenzoyl)amino]propanoate is COc1cccc(OC)c1OC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2,6-dimethoxyphenyl) 3-[(4-nitrobenzoyl)amino]propanoate?
The InChIKey is NHNVRSGIMICZSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O7/c1-25-14-4-3-5-15(26-2)17(14)27-16(21)10-11-19-18(22)12-6-8-13(9-7-12)20(23)24/h3-9H,10-11H2,1-2H3,(H,19,22).
What are the key properties of (2,6-dimethoxyphenyl) 3-[(4-nitrobenzoyl)amino]propanoate?
(2,6-dimethoxyphenyl) 3-[(4-nitrobenzoyl)amino]propanoate has a molecular weight of 374.35 g/mol, XLogP of 2.34, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethoxyphenyl) 3-[(4-nitrobenzoyl)amino]propanoate is sourced from PubChem (CID 7698716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).