N-[(4-ethoxyphenyl)-phenylmethyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide

C26H25N3O6 — CID 55659144

IUPACN-[(4-ethoxyphenyl)-phenylmethyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
SMILESCCOc1ccc(C(NC(=O)CCCn2c(=O)oc3cc([N+](=O)[O-])ccc32)c2ccccc2)cc1
InChIInChI=1S/C26H25N3O6/c1-2-34-21-13-10-19(11-14-21)25(18-7-4-3-5-8-18)27-24(30)9-6-16-28-22-15-12-20(29(32)33)17-23(22)35-26(28)31/h3-5,7-8,10-15,17,25H,2,6,9,16H2,1H3,(H,27,30)
InChIKeyWKNSMSAPRUGDNX-UHFFFAOYSA-N
MW475.50 g/mol
LogP4.59
Rot. Bonds10

About N-[(4-ethoxyphenyl)-phenylmethyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide

N-[(4-ethoxyphenyl)-phenylmethyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide (PubChem CID 55659144) has the molecular formula C26H25N3O6 and a molecular weight of 475.50 g/mol. Its IUPAC name is N-[(4-ethoxyphenyl)-phenylmethyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide.

Molecular Properties

Compound NameN-[(4-ethoxyphenyl)-phenylmethyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
PubChem CID55659144
Molecular FormulaC26H25N3O6
Molecular Weight475.50 g/mol
Exact Mass475.17
IUPAC NameN-[(4-ethoxyphenyl)-phenylmethyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
SMILESCCOc1ccc(C(NC(=O)CCCn2c(=O)oc3cc([N+](=O)[O-])ccc32)c2ccccc2)cc1
InChIInChI=1S/C26H25N3O6/c1-2-34-21-13-10-19(11-14-21)25(18-7-4-3-5-8-18)27-24(30)9-6-16-28-22-15-12-20(29(32)33)17-23(22)35-26(28)31/h3-5,7-8,10-15,17,25H,2,6,9,16H2,1H3,(H,27,30)
InChIKeyWKNSMSAPRUGDNX-UHFFFAOYSA-N
XLogP4.59
TPSA116.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.50
LogP ≤ 54.59
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'}

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Related Compounds

4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(1-phenylethyl)butanamide
CID 51210606
(2S)-3-methyl-2-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoylamino]butanoic acid
CID 119360021
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]butanamide
CID 46454084
N-(2-amino-2-phenylethyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 119528086
N-[(2S)-1-aminopropan-2-yl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 120505501
N-(1-aminohexan-2-yl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide;hydrochloride
CID 119666015
N-[1-(1-benzofuran-2-yl)ethyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 46828224
N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 27771823
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[5,6,7,8-tetrahydronaphthalen-2-yl(thiophen-2-yl)methyl]butanamide
CID 24553099
N-[4-(2-chlorophenoxy)phenyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 24529865
2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[phenyl(pyridin-2-yl)methyl]acetamide
CID 55368097
N-[3-(methylamino)propyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide;hydrochloride
CID 119430855

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethoxyphenyl)-phenylmethyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide?
The IUPAC name of N-[(4-ethoxyphenyl)-phenylmethyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide (CID 55659144) is N-[(4-ethoxyphenyl)-phenylmethyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide.
What is the SMILES notation for N-[(4-ethoxyphenyl)-phenylmethyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide?
The canonical SMILES for N-[(4-ethoxyphenyl)-phenylmethyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide is CCOc1ccc(C(NC(=O)CCCn2c(=O)oc3cc([N+](=O)[O-])ccc32)c2ccccc2)cc1.
What is the InChIKey of N-[(4-ethoxyphenyl)-phenylmethyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide?
The InChIKey is WKNSMSAPRUGDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O6/c1-2-34-21-13-10-19(11-14-21)25(18-7-4-3-5-8-18)27-24(30)9-6-16-28-22-15-12-20(29(32)33)17-23(22)35-26(28)31/h3-5,7-8,10-15,17,25H,2,6,9,16H2,1H3,(H,27,30).
What are the key properties of N-[(4-ethoxyphenyl)-phenylmethyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide?
N-[(4-ethoxyphenyl)-phenylmethyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide has a molecular weight of 475.50 g/mol, XLogP of 4.59, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethoxyphenyl)-phenylmethyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide is sourced from PubChem (CID 55659144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).