3-[[2-(hexadecylamino)acetyl]amino]-N-propylbenzamide

C28H49N3O2 — CID 54808714

IUPAC3-[[2-(hexadecylamino)acetyl]amino]-N-propylbenzamide
SMILESCCCCCCCCCCCCCCCCNCC(=O)Nc1cccc(C(=O)NCCC)c1
InChIInChI=1S/C28H49N3O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-22-29-24-27(32)31-26-20-18-19-25(23-26)28(33)30-21-4-2/h18-20,23,29H,3-17,21-22,24H2,1-2H3,(H,30,33)(H,31,32)
InChIKeyTXGFCXGYAXKXOG-UHFFFAOYSA-N
MW459.72 g/mol
LogP6.84
Rot. Bonds21

About 3-[[2-(hexadecylamino)acetyl]amino]-N-propylbenzamide

3-[[2-(hexadecylamino)acetyl]amino]-N-propylbenzamide (PubChem CID 54808714) has the molecular formula C28H49N3O2 and a molecular weight of 459.72 g/mol. Its IUPAC name is 3-[[2-(hexadecylamino)acetyl]amino]-N-propylbenzamide.

Molecular Properties

Compound Name3-[[2-(hexadecylamino)acetyl]amino]-N-propylbenzamide
PubChem CID54808714
Molecular FormulaC28H49N3O2
Molecular Weight459.72 g/mol
Exact Mass459.38
IUPAC Name3-[[2-(hexadecylamino)acetyl]amino]-N-propylbenzamide
SMILESCCCCCCCCCCCCCCCCNCC(=O)Nc1cccc(C(=O)NCCC)c1
InChIInChI=1S/C28H49N3O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-22-29-24-27(32)31-26-20-18-19-25(23-26)28(33)30-21-4-2/h18-20,23,29H,3-17,21-22,24H2,1-2H3,(H,30,33)(H,31,32)
InChIKeyTXGFCXGYAXKXOG-UHFFFAOYSA-N
XLogP6.84
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.72
LogP ≤ 56.84
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

N-butyl-3-[[2-(heptylamino)acetyl]amino]benzamide
CID 54814616
N-butyl-3-[[2-(ethylamino)acetyl]amino]benzamide
CID 54820705
N-butyl-3-[[2-oxo-2-[3-(propylcarbamoyl)anilino]ethyl]amino]benzamide
CID 54833572
N-butyl-3-(heptanoylamino)benzamide
CID 54789148
N-(3-chlorophenyl)-2-(hexadecylamino)acetamide
CID 54809142
N-(3-chlorophenyl)-2-(octylamino)acetamide
CID 78914396
3-[[2-(4-heptoxyanilino)acetyl]amino]-N-propylbenzamide
CID 54821404
3-[[2-(3-acetylanilino)-2-oxoethyl]amino]-N-propylbenzamide
CID 52703555
N-[3-[[2-(butylamino)acetyl]amino]phenyl]benzamide
CID 54815494
N-(3-fluorophenyl)-2-(octylamino)acetamide
CID 78914397
3-[[2-(butylamino)acetyl]amino]-N-(furan-2-ylmethyl)benzamide
CID 54815739
3-[[2-[(2-chlorophenyl)methylamino]acetyl]amino]-N-propylbenzamide
CID 54832679

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(hexadecylamino)acetyl]amino]-N-propylbenzamide?
The IUPAC name of 3-[[2-(hexadecylamino)acetyl]amino]-N-propylbenzamide (CID 54808714) is 3-[[2-(hexadecylamino)acetyl]amino]-N-propylbenzamide.
What is the SMILES notation for 3-[[2-(hexadecylamino)acetyl]amino]-N-propylbenzamide?
The canonical SMILES for 3-[[2-(hexadecylamino)acetyl]amino]-N-propylbenzamide is CCCCCCCCCCCCCCCCNCC(=O)Nc1cccc(C(=O)NCCC)c1.
What is the InChIKey of 3-[[2-(hexadecylamino)acetyl]amino]-N-propylbenzamide?
The InChIKey is TXGFCXGYAXKXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H49N3O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-22-29-24-27(32)31-26-20-18-19-25(23-26)28(33)30-21-4-2/h18-20,23,29H,3-17,21-22,24H2,1-2H3,(H,30,33)(H,31,32).
What are the key properties of 3-[[2-(hexadecylamino)acetyl]amino]-N-propylbenzamide?
3-[[2-(hexadecylamino)acetyl]amino]-N-propylbenzamide has a molecular weight of 459.72 g/mol, XLogP of 6.84, 21 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(hexadecylamino)acetyl]amino]-N-propylbenzamide is sourced from PubChem (CID 54808714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).