4-[[2-(hexadecylamino)acetyl]amino]-N-methylbenzamide

C26H45N3O2 — CID 54808915

IUPAC4-[[2-(hexadecylamino)acetyl]amino]-N-methylbenzamide
SMILESCCCCCCCCCCCCCCCCNCC(=O)Nc1ccc(C(=O)NC)cc1
InChIInChI=1S/C26H45N3O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28-22-25(30)29-24-19-17-23(18-20-24)26(31)27-2/h17-20,28H,3-16,21-22H2,1-2H3,(H,27,31)(H,29,30)
InChIKeyUXPUHCCALORZFR-UHFFFAOYSA-N
MW431.67 g/mol
LogP6.06
Rot. Bonds19

About 4-[[2-(hexadecylamino)acetyl]amino]-N-methylbenzamide

4-[[2-(hexadecylamino)acetyl]amino]-N-methylbenzamide (PubChem CID 54808915) has the molecular formula C26H45N3O2 and a molecular weight of 431.67 g/mol. Its IUPAC name is 4-[[2-(hexadecylamino)acetyl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[2-(hexadecylamino)acetyl]amino]-N-methylbenzamide
PubChem CID54808915
Molecular FormulaC26H45N3O2
Molecular Weight431.67 g/mol
Exact Mass431.35
IUPAC Name4-[[2-(hexadecylamino)acetyl]amino]-N-methylbenzamide
SMILESCCCCCCCCCCCCCCCCNCC(=O)Nc1ccc(C(=O)NC)cc1
InChIInChI=1S/C26H45N3O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28-22-25(30)29-24-19-17-23(18-20-24)26(31)27-2/h17-20,28H,3-16,21-22H2,1-2H3,(H,27,31)(H,29,30)
InChIKeyUXPUHCCALORZFR-UHFFFAOYSA-N
XLogP6.06
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.67
LogP ≤ 56.06
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-butan-2-yl-4-[[2-(hexadecylamino)acetyl]amino]benzamide
CID 54808993
N-(4-methylphenyl)-2-(pentylamino)acetamide
CID 28569144
N-(4-fluorophenyl)-2-(octylamino)acetamide
CID 78914389
N,N-diethyl-4-[[2-(hexadecylamino)acetyl]amino]benzamide
CID 54808879
ethyl 4-[[2-(pentylamino)acetyl]amino]benzoate
CID 109006003
N-(4-fluorophenyl)-2-(pentylamino)acetamide
CID 28569105
2-(heptylamino)-N-(4-methoxyphenyl)acetamide
CID 54814691
2-(heptylamino)-N-[4-(piperidine-1-carbonyl)phenyl]acetamide
CID 54814730
2-(hexadecylamino)-N-[4-(2-methoxyethoxy)phenyl]acetamide
CID 54808989
2-(hexadecylamino)-N-(4-propoxyphenyl)acetamide
CID 54808874
4-[(heptylamino)methyl]-N-methylbenzamide
CID 43114052
4-[[2-(butylamino)acetyl]amino]-N,N-dimethylbenzamide
CID 54815422

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(hexadecylamino)acetyl]amino]-N-methylbenzamide?
The IUPAC name of 4-[[2-(hexadecylamino)acetyl]amino]-N-methylbenzamide (CID 54808915) is 4-[[2-(hexadecylamino)acetyl]amino]-N-methylbenzamide.
What is the SMILES notation for 4-[[2-(hexadecylamino)acetyl]amino]-N-methylbenzamide?
The canonical SMILES for 4-[[2-(hexadecylamino)acetyl]amino]-N-methylbenzamide is CCCCCCCCCCCCCCCCNCC(=O)Nc1ccc(C(=O)NC)cc1.
What is the InChIKey of 4-[[2-(hexadecylamino)acetyl]amino]-N-methylbenzamide?
The InChIKey is UXPUHCCALORZFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H45N3O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28-22-25(30)29-24-19-17-23(18-20-24)26(31)27-2/h17-20,28H,3-16,21-22H2,1-2H3,(H,27,31)(H,29,30).
What are the key properties of 4-[[2-(hexadecylamino)acetyl]amino]-N-methylbenzamide?
4-[[2-(hexadecylamino)acetyl]amino]-N-methylbenzamide has a molecular weight of 431.67 g/mol, XLogP of 6.06, 19 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(hexadecylamino)acetyl]amino]-N-methylbenzamide is sourced from PubChem (CID 54808915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).