N-[bis(2-amino-5-nitrophenoxy)methyl]-N-(3-methoxyphenyl)-3-oxobutanamide

C24H23N5O9 — CID 88800634

IUPACN-[bis(2-amino-5-nitrophenoxy)methyl]-N-(3-methoxyphenyl)-3-oxobutanamide
SMILESCOc1cccc(N(C(=O)CC(C)=O)C(Oc2cc([N+](=O)[O-])ccc2N)Oc2cc([N+](=O)[O-])ccc2N)c1
InChIInChI=1S/C24H23N5O9/c1-14(30)10-23(31)27(15-4-3-5-18(11-15)36-2)24(37-21-12-16(28(32)33)6-8-19(21)25)38-22-13-17(29(34)35)7-9-20(22)26/h3-9,11-13,24H,10,25-26H2,1-2H3
InChIKeyIIFMTDQAJLFEJE-UHFFFAOYSA-N
MW525.47 g/mol
LogP3.43
Rot. Bonds11

About N-[bis(2-amino-5-nitrophenoxy)methyl]-N-(3-methoxyphenyl)-3-oxobutanamide

N-[bis(2-amino-5-nitrophenoxy)methyl]-N-(3-methoxyphenyl)-3-oxobutanamide (PubChem CID 88800634) has the molecular formula C24H23N5O9 and a molecular weight of 525.47 g/mol. Its IUPAC name is N-[bis(2-amino-5-nitrophenoxy)methyl]-N-(3-methoxyphenyl)-3-oxobutanamide.

Molecular Properties

Compound NameN-[bis(2-amino-5-nitrophenoxy)methyl]-N-(3-methoxyphenyl)-3-oxobutanamide
PubChem CID88800634
Molecular FormulaC24H23N5O9
Molecular Weight525.47 g/mol
Exact Mass525.15
IUPAC NameN-[bis(2-amino-5-nitrophenoxy)methyl]-N-(3-methoxyphenyl)-3-oxobutanamide
SMILESCOc1cccc(N(C(=O)CC(C)=O)C(Oc2cc([N+](=O)[O-])ccc2N)Oc2cc([N+](=O)[O-])ccc2N)c1
InChIInChI=1S/C24H23N5O9/c1-14(30)10-23(31)27(15-4-3-5-18(11-15)36-2)24(37-21-12-16(28(32)33)6-8-19(21)25)38-22-13-17(29(34)35)7-9-20(22)26/h3-9,11-13,24H,10,25-26H2,1-2H3
InChIKeyIIFMTDQAJLFEJE-UHFFFAOYSA-N
XLogP3.43
TPSA203.39 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.47
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[bis(2-amino-5-nitrophenoxy)methyl]-N-(3-methoxyphenyl)-3-oxobutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-(N-(3-methoxyphenyl)-4-nitroanilino)propanoate
CID 54411472
4-(3-nitrophenoxy)pentan-2-one
CID 64698549
2-(3-methoxyphenyl)sulfanyl-5-nitroaniline
CID 62506493
1-(2-amino-5-nitrophenoxy)ethanol
CID 70496099
2-(3-methoxyphenoxy)-3-(3-nitrophenyl)propanoic acid
CID 133241275
N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-3-methoxybenzamide
CID 135716312
1-[2-(3-methoxyphenoxy)-5-nitrophenyl]ethanone
CID 62873224
3-methoxy-N-(2-methyl-4-nitrophenyl)benzamide
CID 4992628
N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-nitrobenzamide
CID 45001537
methyl 2-[ethoxycarbonyl-(6-nitronaphthalen-2-yl)amino]propanoate
CID 57190616
[2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 3-methoxybenzoate
CID 7702979
[3-[(2-methoxy-4-nitrophenyl)carbamoyl]phenyl] acetate
CID 108767397

Frequently Asked Questions

What is the IUPAC name of N-[bis(2-amino-5-nitrophenoxy)methyl]-N-(3-methoxyphenyl)-3-oxobutanamide?
The IUPAC name of N-[bis(2-amino-5-nitrophenoxy)methyl]-N-(3-methoxyphenyl)-3-oxobutanamide (CID 88800634) is N-[bis(2-amino-5-nitrophenoxy)methyl]-N-(3-methoxyphenyl)-3-oxobutanamide.
What is the SMILES notation for N-[bis(2-amino-5-nitrophenoxy)methyl]-N-(3-methoxyphenyl)-3-oxobutanamide?
The canonical SMILES for N-[bis(2-amino-5-nitrophenoxy)methyl]-N-(3-methoxyphenyl)-3-oxobutanamide is COc1cccc(N(C(=O)CC(C)=O)C(Oc2cc([N+](=O)[O-])ccc2N)Oc2cc([N+](=O)[O-])ccc2N)c1.
What is the InChIKey of N-[bis(2-amino-5-nitrophenoxy)methyl]-N-(3-methoxyphenyl)-3-oxobutanamide?
The InChIKey is IIFMTDQAJLFEJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O9/c1-14(30)10-23(31)27(15-4-3-5-18(11-15)36-2)24(37-21-12-16(28(32)33)6-8-19(21)25)38-22-13-17(29(34)35)7-9-20(22)26/h3-9,11-13,24H,10,25-26H2,1-2H3.
What are the key properties of N-[bis(2-amino-5-nitrophenoxy)methyl]-N-(3-methoxyphenyl)-3-oxobutanamide?
N-[bis(2-amino-5-nitrophenoxy)methyl]-N-(3-methoxyphenyl)-3-oxobutanamide has a molecular weight of 525.47 g/mol, XLogP of 3.43, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[bis(2-amino-5-nitrophenoxy)methyl]-N-(3-methoxyphenyl)-3-oxobutanamide is sourced from PubChem (CID 88800634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).