2-ethoxy-N-[4-[methyl-[1-(3-nitrophenyl)ethyl]amino]-4-oxobutyl]benzamide

C22H27N3O5 — CID 46449764

IUPAC2-ethoxy-N-[4-[methyl-[1-(3-nitrophenyl)ethyl]amino]-4-oxobutyl]benzamide
SMILESCCOc1ccccc1C(=O)NCCCC(=O)N(C)C(C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H27N3O5/c1-4-30-20-12-6-5-11-19(20)22(27)23-14-8-13-21(26)24(3)16(2)17-9-7-10-18(15-17)25(28)29/h5-7,9-12,15-16H,4,8,13-14H2,1-3H3,(H,23,27)
InChIKeyOILFHPOZWQYNHT-UHFFFAOYSA-N
MW413.47 g/mol
LogP3.72
Rot. Bonds10

About 2-ethoxy-N-[4-[methyl-[1-(3-nitrophenyl)ethyl]amino]-4-oxobutyl]benzamide

2-ethoxy-N-[4-[methyl-[1-(3-nitrophenyl)ethyl]amino]-4-oxobutyl]benzamide (PubChem CID 46449764) has the molecular formula C22H27N3O5 and a molecular weight of 413.47 g/mol. Its IUPAC name is 2-ethoxy-N-[4-[methyl-[1-(3-nitrophenyl)ethyl]amino]-4-oxobutyl]benzamide.

Molecular Properties

Compound Name2-ethoxy-N-[4-[methyl-[1-(3-nitrophenyl)ethyl]amino]-4-oxobutyl]benzamide
PubChem CID46449764
Molecular FormulaC22H27N3O5
Molecular Weight413.47 g/mol
Exact Mass413.20
IUPAC Name2-ethoxy-N-[4-[methyl-[1-(3-nitrophenyl)ethyl]amino]-4-oxobutyl]benzamide
SMILESCCOc1ccccc1C(=O)NCCCC(=O)N(C)C(C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H27N3O5/c1-4-30-20-12-6-5-11-19(20)22(27)23-14-8-13-21(26)24(3)16(2)17-9-7-10-18(15-17)25(28)29/h5-7,9-12,15-16H,4,8,13-14H2,1-3H3,(H,23,27)
InChIKeyOILFHPOZWQYNHT-UHFFFAOYSA-N
XLogP3.72
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[methyl-[1-(3-nitrophenyl)ethyl]amino]-4-oxobutyl]benzamide
CID 46565406
2-ethoxy-N-[4-(3-nitroanilino)-4-oxobutyl]benzamide
CID 9070894
5-bromo-N-methyl-N-[1-(3-nitrophenyl)ethyl]pentanamide
CID 107910414
2-chloro-N-methyl-N-[1-(3-nitrophenyl)ethyl]benzamide
CID 18086811
2-ethoxy-N-[4-oxo-4-(N,3,5-trimethylanilino)butyl]benzamide
CID 55919133
2-ethoxy-N-[2-(4-nitroanilino)ethyl]benzamide
CID 41262664
methyl 6-[[methyl-[(1R)-1-(3-nitrophenyl)ethyl]carbamothioyl]amino]hexanoate
CID 8561073
4-[(4-fluorophenyl)sulfonyl-methylamino]-N-methyl-N-[1-(3-nitrophenyl)ethyl]butanamide
CID 46457472
4-(3-ethyl-1,2,4-oxadiazol-5-yl)-N-methyl-N-[(1R)-1-(3-nitrophenyl)ethyl]butanamide
CID 94643599
2-ethoxy-N-[4-[(4-fluorophenyl)methyl-methylamino]-4-oxobutyl]benzamide
CID 55427222
1-methyl-1-[(1R)-1-(3-nitrophenyl)ethyl]-3-(3-phenylsulfanylpropyl)urea
CID 51935198
2-ethoxy-N-pent-4-ynylbenzamide
CID 103709030

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-N-[4-[methyl-[1-(3-nitrophenyl)ethyl]amino]-4-oxobutyl]benzamide?
The IUPAC name of 2-ethoxy-N-[4-[methyl-[1-(3-nitrophenyl)ethyl]amino]-4-oxobutyl]benzamide (CID 46449764) is 2-ethoxy-N-[4-[methyl-[1-(3-nitrophenyl)ethyl]amino]-4-oxobutyl]benzamide.
What is the SMILES notation for 2-ethoxy-N-[4-[methyl-[1-(3-nitrophenyl)ethyl]amino]-4-oxobutyl]benzamide?
The canonical SMILES for 2-ethoxy-N-[4-[methyl-[1-(3-nitrophenyl)ethyl]amino]-4-oxobutyl]benzamide is CCOc1ccccc1C(=O)NCCCC(=O)N(C)C(C)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-ethoxy-N-[4-[methyl-[1-(3-nitrophenyl)ethyl]amino]-4-oxobutyl]benzamide?
The InChIKey is OILFHPOZWQYNHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5/c1-4-30-20-12-6-5-11-19(20)22(27)23-14-8-13-21(26)24(3)16(2)17-9-7-10-18(15-17)25(28)29/h5-7,9-12,15-16H,4,8,13-14H2,1-3H3,(H,23,27).
What are the key properties of 2-ethoxy-N-[4-[methyl-[1-(3-nitrophenyl)ethyl]amino]-4-oxobutyl]benzamide?
2-ethoxy-N-[4-[methyl-[1-(3-nitrophenyl)ethyl]amino]-4-oxobutyl]benzamide has a molecular weight of 413.47 g/mol, XLogP of 3.72, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-N-[4-[methyl-[1-(3-nitrophenyl)ethyl]amino]-4-oxobutyl]benzamide is sourced from PubChem (CID 46449764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).