7-methyl-N-[2-[[2-[4-(2-methylpropyl)anilino]-2-oxoethyl]amino]-2-oxoethyl]octanamide

C23H37N3O3 — CID 146406468

IUPAC7-methyl-N-[2-[[2-[4-(2-methylpropyl)anilino]-2-oxoethyl]amino]-2-oxoethyl]octanamide
SMILESCC(C)CCCCCC(=O)NCC(=O)NCC(=O)Nc1ccc(CC(C)C)cc1
InChIInChI=1S/C23H37N3O3/c1-17(2)8-6-5-7-9-21(27)24-15-22(28)25-16-23(29)26-20-12-10-19(11-13-20)14-18(3)4/h10-13,17-18H,5-9,14-16H2,1-4H3,(H,24,27)(H,25,28)(H,26,29)
InChIKeyIVTUFDXURUOQBV-UHFFFAOYSA-N
MW403.57 g/mol
LogP3.66
Rot. Bonds13

About 7-methyl-N-[2-[[2-[4-(2-methylpropyl)anilino]-2-oxoethyl]amino]-2-oxoethyl]octanamide

7-methyl-N-[2-[[2-[4-(2-methylpropyl)anilino]-2-oxoethyl]amino]-2-oxoethyl]octanamide (PubChem CID 146406468) has the molecular formula C23H37N3O3 and a molecular weight of 403.57 g/mol. Its IUPAC name is 7-methyl-N-[2-[[2-[4-(2-methylpropyl)anilino]-2-oxoethyl]amino]-2-oxoethyl]octanamide.

Molecular Properties

Compound Name7-methyl-N-[2-[[2-[4-(2-methylpropyl)anilino]-2-oxoethyl]amino]-2-oxoethyl]octanamide
PubChem CID146406468
Molecular FormulaC23H37N3O3
Molecular Weight403.57 g/mol
Exact Mass403.28
IUPAC Name7-methyl-N-[2-[[2-[4-(2-methylpropyl)anilino]-2-oxoethyl]amino]-2-oxoethyl]octanamide
SMILESCC(C)CCCCCC(=O)NCC(=O)NCC(=O)Nc1ccc(CC(C)C)cc1
InChIInChI=1S/C23H37N3O3/c1-17(2)8-6-5-7-9-21(27)24-15-22(28)25-16-23(29)26-20-12-10-19(11-13-20)14-18(3)4/h10-13,17-18H,5-9,14-16H2,1-4H3,(H,24,27)(H,25,28)(H,26,29)
InChIKeyIVTUFDXURUOQBV-UHFFFAOYSA-N
XLogP3.66
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.57
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(16-methylheptadecanoylamino)benzoic acid
CID 139715383
[4-(2-methylpropyl)phenyl]carbamic acid
CID 115170610
6-methyl-N-[4-(2-methylpropanoyl)phenyl]heptanamide
CID 168735122
N-[2-(4-hydroxyanilino)-2-oxoethyl]heptanamide
CID 22082464
3-[4-(2-methylpropyl)anilino]-3-oxopropanoic acid
CID 115163213
2-(7-methyloctanoylamino)acetic acid
CID 21289225
N-[4-[(2R)-2-hydroxy-2-(propan-2-ylamino)ethyl]phenyl]-4-methylpentanamide
CID 167077697
N-[2-(4-methoxyanilino)-2-oxoethyl]nonanamide
CID 5172800
2-methyl-4-[4-(2-methylpropyl)anilino]-4-oxobutanoic acid
CID 115164929
N-[4-(2-methylpropyl)phenyl]carbamoyl chloride
CID 115194334
[4-(2-methylpropyl)phenyl]carbamothioic S-acid
CID 115169658
trimethyl-[[4-[[2-[4-(2-methylpropyl)phenyl]acetyl]amino]phenyl]methyl]azanium iodide
CID 10115860

Frequently Asked Questions

What is the IUPAC name of 7-methyl-N-[2-[[2-[4-(2-methylpropyl)anilino]-2-oxoethyl]amino]-2-oxoethyl]octanamide?
The IUPAC name of 7-methyl-N-[2-[[2-[4-(2-methylpropyl)anilino]-2-oxoethyl]amino]-2-oxoethyl]octanamide (CID 146406468) is 7-methyl-N-[2-[[2-[4-(2-methylpropyl)anilino]-2-oxoethyl]amino]-2-oxoethyl]octanamide.
What is the SMILES notation for 7-methyl-N-[2-[[2-[4-(2-methylpropyl)anilino]-2-oxoethyl]amino]-2-oxoethyl]octanamide?
The canonical SMILES for 7-methyl-N-[2-[[2-[4-(2-methylpropyl)anilino]-2-oxoethyl]amino]-2-oxoethyl]octanamide is CC(C)CCCCCC(=O)NCC(=O)NCC(=O)Nc1ccc(CC(C)C)cc1.
What is the InChIKey of 7-methyl-N-[2-[[2-[4-(2-methylpropyl)anilino]-2-oxoethyl]amino]-2-oxoethyl]octanamide?
The InChIKey is IVTUFDXURUOQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N3O3/c1-17(2)8-6-5-7-9-21(27)24-15-22(28)25-16-23(29)26-20-12-10-19(11-13-20)14-18(3)4/h10-13,17-18H,5-9,14-16H2,1-4H3,(H,24,27)(H,25,28)(H,26,29).
What are the key properties of 7-methyl-N-[2-[[2-[4-(2-methylpropyl)anilino]-2-oxoethyl]amino]-2-oxoethyl]octanamide?
7-methyl-N-[2-[[2-[4-(2-methylpropyl)anilino]-2-oxoethyl]amino]-2-oxoethyl]octanamide has a molecular weight of 403.57 g/mol, XLogP of 3.66, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-N-[2-[[2-[4-(2-methylpropyl)anilino]-2-oxoethyl]amino]-2-oxoethyl]octanamide is sourced from PubChem (CID 146406468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).