N-[(4-cyanophenyl)methyl]-N-(2-methoxyethyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide

C20H18N4O6 — CID 112817496

IUPACN-[(4-cyanophenyl)methyl]-N-(2-methoxyethyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
SMILESCOCCN(Cc1ccc(C#N)cc1)C(=O)Cn1c(=O)oc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C20H18N4O6/c1-29-9-8-22(12-15-4-2-14(11-21)3-5-15)19(25)13-23-17-7-6-16(24(27)28)10-18(17)30-20(23)26/h2-7,10H,8-9,12-13H2,1H3
InChIKeyUXPWJNYXFWTXMD-UHFFFAOYSA-N
MW410.39 g/mol
LogP2.05
Rot. Bonds8

About N-[(4-cyanophenyl)methyl]-N-(2-methoxyethyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide

N-[(4-cyanophenyl)methyl]-N-(2-methoxyethyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide (PubChem CID 112817496) has the molecular formula C20H18N4O6 and a molecular weight of 410.39 g/mol. Its IUPAC name is N-[(4-cyanophenyl)methyl]-N-(2-methoxyethyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide.

Molecular Properties

Compound NameN-[(4-cyanophenyl)methyl]-N-(2-methoxyethyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
PubChem CID112817496
Molecular FormulaC20H18N4O6
Molecular Weight410.39 g/mol
Exact Mass410.12
IUPAC NameN-[(4-cyanophenyl)methyl]-N-(2-methoxyethyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
SMILESCOCCN(Cc1ccc(C#N)cc1)C(=O)Cn1c(=O)oc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C20H18N4O6/c1-29-9-8-22(12-15-4-2-14(11-21)3-5-15)19(25)13-23-17-7-6-16(24(27)28)10-18(17)30-20(23)26/h2-7,10H,8-9,12-13H2,1H3
InChIKeyUXPWJNYXFWTXMD-UHFFFAOYSA-N
XLogP2.05
TPSA131.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.39
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-methyl-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[(4-prop-2-enoxyphenyl)methyl]acetamide
CID 9428730
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 60520576
N-[(2-chlorophenyl)methyl]-N-methyl-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 78795070
cyclohexyl 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate
CID 60562465
N-[(2-methoxyphenyl)methyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 55366693
N-methyl-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]acetamide
CID 9476324
N-[2-(tert-butylamino)-2-oxoethyl]-N-methyl-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 134052813
N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methyl-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 55364460
N-(4-methoxyphenyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 9402501
N-(4-butylphenyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 9404142
[(2S)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate
CID 8951798
3-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)propanenitrile
CID 3125020

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyanophenyl)methyl]-N-(2-methoxyethyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide?
The IUPAC name of N-[(4-cyanophenyl)methyl]-N-(2-methoxyethyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide (CID 112817496) is N-[(4-cyanophenyl)methyl]-N-(2-methoxyethyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide.
What is the SMILES notation for N-[(4-cyanophenyl)methyl]-N-(2-methoxyethyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide?
The canonical SMILES for N-[(4-cyanophenyl)methyl]-N-(2-methoxyethyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide is COCCN(Cc1ccc(C#N)cc1)C(=O)Cn1c(=O)oc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of N-[(4-cyanophenyl)methyl]-N-(2-methoxyethyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide?
The InChIKey is UXPWJNYXFWTXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O6/c1-29-9-8-22(12-15-4-2-14(11-21)3-5-15)19(25)13-23-17-7-6-16(24(27)28)10-18(17)30-20(23)26/h2-7,10H,8-9,12-13H2,1H3.
What are the key properties of N-[(4-cyanophenyl)methyl]-N-(2-methoxyethyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide?
N-[(4-cyanophenyl)methyl]-N-(2-methoxyethyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide has a molecular weight of 410.39 g/mol, XLogP of 2.05, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyanophenyl)methyl]-N-(2-methoxyethyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide is sourced from PubChem (CID 112817496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).