4,5-dimethoxy-2-[3-[4-[(2-nitrophenyl)carbamoylamino]phenyl]propanoylamino]benzamide

C25H25N5O7 — CID 70106322

IUPAC4,5-dimethoxy-2-[3-[4-[(2-nitrophenyl)carbamoylamino]phenyl]propanoylamino]benzamide
SMILESCOc1cc(NC(=O)CCc2ccc(NC(=O)Nc3ccccc3[N+](=O)[O-])cc2)c(C(N)=O)cc1OC
InChIInChI=1S/C25H25N5O7/c1-36-21-13-17(24(26)32)19(14-22(21)37-2)28-23(31)12-9-15-7-10-16(11-8-15)27-25(33)29-18-5-3-4-6-20(18)30(34)35/h3-8,10-11,13-14H,9,12H2,1-2H3,(H2,26,32)(H,28,31)(H2,27,29,33)
InChIKeyPQIVAHSWSMCPPK-UHFFFAOYSA-N
MW507.50 g/mol
LogP3.93
Rot. Bonds10

About 4,5-dimethoxy-2-[3-[4-[(2-nitrophenyl)carbamoylamino]phenyl]propanoylamino]benzamide

4,5-dimethoxy-2-[3-[4-[(2-nitrophenyl)carbamoylamino]phenyl]propanoylamino]benzamide (PubChem CID 70106322) has the molecular formula C25H25N5O7 and a molecular weight of 507.50 g/mol. Its IUPAC name is 4,5-dimethoxy-2-[3-[4-[(2-nitrophenyl)carbamoylamino]phenyl]propanoylamino]benzamide.

Molecular Properties

Compound Name4,5-dimethoxy-2-[3-[4-[(2-nitrophenyl)carbamoylamino]phenyl]propanoylamino]benzamide
PubChem CID70106322
Molecular FormulaC25H25N5O7
Molecular Weight507.50 g/mol
Exact Mass507.18
IUPAC Name4,5-dimethoxy-2-[3-[4-[(2-nitrophenyl)carbamoylamino]phenyl]propanoylamino]benzamide
SMILESCOc1cc(NC(=O)CCc2ccc(NC(=O)Nc3ccccc3[N+](=O)[O-])cc2)c(C(N)=O)cc1OC
InChIInChI=1S/C25H25N5O7/c1-36-21-13-17(24(26)32)19(14-22(21)37-2)28-23(31)12-9-15-7-10-16(11-8-15)27-25(33)29-18-5-3-4-6-20(18)30(34)35/h3-8,10-11,13-14H,9,12H2,1-2H3,(H2,26,32)(H,28,31)(H2,27,29,33)
InChIKeyPQIVAHSWSMCPPK-UHFFFAOYSA-N
XLogP3.93
TPSA174.92 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.50
LogP ≤ 53.93
H-Bond Donors ≤ 54
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

N-(2-acetyl-4,5-dimethoxyphenyl)-3-[4-[(2-nitrophenyl)carbamoylamino]phenyl]propanamide
CID 11191374
N-(2-acetyl-4,5-dimethoxyphenyl)-3-[2-[(4-nitrophenyl)carbamoylamino]phenyl]propanamide
CID 70104495
1-(4,5-dimethoxy-2-nitrophenyl)-3-phenylurea
CID 110446745
[4-[3-(2-acetyl-4,5-dimethoxyanilino)-3-oxopropyl]phenyl]carbamic acid
CID 70105532
3-(3,4-dimethoxyphenyl)-N-[2-(2-nitroanilino)ethyl]propanamide
CID 9278604
2-(2-methoxyphenyl)-N-(2-nitrophenyl)acetamide
CID 3253389
1-methoxy-3-(2-nitrophenyl)urea
CID 5118632
1-(2-nitrophenyl)-3-phenylurea
CID 4109613
[2-(2-nitroanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 8524361
methyl 4,5-dimethoxy-2-[3-(4-methoxyphenyl)propanoylamino]benzoate
CID 5305505
3-(3,4-dimethoxyphenyl)-N-(2-hydroxyphenyl)propanamide
CID 12822107
N-(2-nitrophenyl)-6-(phenylcarbamoylamino)oxyhexanamide
CID 71521457

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-2-[3-[4-[(2-nitrophenyl)carbamoylamino]phenyl]propanoylamino]benzamide?
The IUPAC name of 4,5-dimethoxy-2-[3-[4-[(2-nitrophenyl)carbamoylamino]phenyl]propanoylamino]benzamide (CID 70106322) is 4,5-dimethoxy-2-[3-[4-[(2-nitrophenyl)carbamoylamino]phenyl]propanoylamino]benzamide.
What is the SMILES notation for 4,5-dimethoxy-2-[3-[4-[(2-nitrophenyl)carbamoylamino]phenyl]propanoylamino]benzamide?
The canonical SMILES for 4,5-dimethoxy-2-[3-[4-[(2-nitrophenyl)carbamoylamino]phenyl]propanoylamino]benzamide is COc1cc(NC(=O)CCc2ccc(NC(=O)Nc3ccccc3[N+](=O)[O-])cc2)c(C(N)=O)cc1OC.
What is the InChIKey of 4,5-dimethoxy-2-[3-[4-[(2-nitrophenyl)carbamoylamino]phenyl]propanoylamino]benzamide?
The InChIKey is PQIVAHSWSMCPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O7/c1-36-21-13-17(24(26)32)19(14-22(21)37-2)28-23(31)12-9-15-7-10-16(11-8-15)27-25(33)29-18-5-3-4-6-20(18)30(34)35/h3-8,10-11,13-14H,9,12H2,1-2H3,(H2,26,32)(H,28,31)(H2,27,29,33).
What are the key properties of 4,5-dimethoxy-2-[3-[4-[(2-nitrophenyl)carbamoylamino]phenyl]propanoylamino]benzamide?
4,5-dimethoxy-2-[3-[4-[(2-nitrophenyl)carbamoylamino]phenyl]propanoylamino]benzamide has a molecular weight of 507.50 g/mol, XLogP of 3.93, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-2-[3-[4-[(2-nitrophenyl)carbamoylamino]phenyl]propanoylamino]benzamide is sourced from PubChem (CID 70106322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).