4-[[2-(hexadecylamino)-2-oxoethyl]amino]-N-propan-2-ylbenzamide

C28H49N3O2 — CID 54840779

IUPAC4-[[2-(hexadecylamino)-2-oxoethyl]amino]-N-propan-2-ylbenzamide
SMILESCCCCCCCCCCCCCCCCNC(=O)CNc1ccc(C(=O)NC(C)C)cc1
InChIInChI=1S/C28H49N3O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-29-27(32)23-30-26-20-18-25(19-21-26)28(33)31-24(2)3/h18-21,24,30H,4-17,22-23H2,1-3H3,(H,29,32)(H,31,33)
InChIKeyFNYGWHYWGYKRHL-UHFFFAOYSA-N
MW459.72 g/mol
LogP6.83
Rot. Bonds20

About 4-[[2-(hexadecylamino)-2-oxoethyl]amino]-N-propan-2-ylbenzamide

4-[[2-(hexadecylamino)-2-oxoethyl]amino]-N-propan-2-ylbenzamide (PubChem CID 54840779) has the molecular formula C28H49N3O2 and a molecular weight of 459.72 g/mol. Its IUPAC name is 4-[[2-(hexadecylamino)-2-oxoethyl]amino]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-[[2-(hexadecylamino)-2-oxoethyl]amino]-N-propan-2-ylbenzamide
PubChem CID54840779
Molecular FormulaC28H49N3O2
Molecular Weight459.72 g/mol
Exact Mass459.38
IUPAC Name4-[[2-(hexadecylamino)-2-oxoethyl]amino]-N-propan-2-ylbenzamide
SMILESCCCCCCCCCCCCCCCCNC(=O)CNc1ccc(C(=O)NC(C)C)cc1
InChIInChI=1S/C28H49N3O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-29-27(32)23-30-26-20-18-25(19-21-26)28(33)31-24(2)3/h18-21,24,30H,4-17,22-23H2,1-3H3,(H,29,32)(H,31,33)
InChIKeyFNYGWHYWGYKRHL-UHFFFAOYSA-N
XLogP6.83
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.72
LogP ≤ 56.83
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-(heptylamino)-N-propan-2-ylbenzamide
CID 60935201
4-[[2-(hexadecylamino)-2-oxoethyl]amino]-N-(1-phenylethyl)benzamide
CID 54846255
N-ethyl-4-[[2-(heptylamino)-2-oxoethyl]amino]benzamide
CID 54839527
N-[4-[[2-(heptylamino)-2-oxoethyl]amino]phenyl]propanamide
CID 54835584
4-[[2-(4-hexoxyanilino)acetyl]amino]-N-propan-2-ylbenzamide
CID 54820861
N-butan-2-yl-4-[[2-(3-methoxypropylamino)-2-oxoethyl]amino]benzamide
CID 54834375
N-benzyl-4-[[2-(heptylamino)-2-oxoethyl]amino]benzamide
CID 54843793
3-[[2-[4-(butylcarbamoyl)anilino]acetyl]amino]-N-propan-2-ylbenzamide
CID 54831948
2-(4-acetamidoanilino)-N-heptylacetamide
CID 54808088
N-hexadecyl-2-[4-(pyrrolidine-1-carbonyl)anilino]acetamide
CID 54835268
N-hexadecyl-2-[4-(2-methoxyethoxy)anilino]acetamide
CID 54822487
N-(3-methoxypropyl)-4-[[2-oxo-2-[4-(propan-2-ylcarbamoyl)anilino]ethyl]amino]benzamide
CID 54836484

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(hexadecylamino)-2-oxoethyl]amino]-N-propan-2-ylbenzamide?
The IUPAC name of 4-[[2-(hexadecylamino)-2-oxoethyl]amino]-N-propan-2-ylbenzamide (CID 54840779) is 4-[[2-(hexadecylamino)-2-oxoethyl]amino]-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-[[2-(hexadecylamino)-2-oxoethyl]amino]-N-propan-2-ylbenzamide?
The canonical SMILES for 4-[[2-(hexadecylamino)-2-oxoethyl]amino]-N-propan-2-ylbenzamide is CCCCCCCCCCCCCCCCNC(=O)CNc1ccc(C(=O)NC(C)C)cc1.
What is the InChIKey of 4-[[2-(hexadecylamino)-2-oxoethyl]amino]-N-propan-2-ylbenzamide?
The InChIKey is FNYGWHYWGYKRHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H49N3O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-29-27(32)23-30-26-20-18-25(19-21-26)28(33)31-24(2)3/h18-21,24,30H,4-17,22-23H2,1-3H3,(H,29,32)(H,31,33).
What are the key properties of 4-[[2-(hexadecylamino)-2-oxoethyl]amino]-N-propan-2-ylbenzamide?
4-[[2-(hexadecylamino)-2-oxoethyl]amino]-N-propan-2-ylbenzamide has a molecular weight of 459.72 g/mol, XLogP of 6.83, 20 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(hexadecylamino)-2-oxoethyl]amino]-N-propan-2-ylbenzamide is sourced from PubChem (CID 54840779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).