N-butan-2-yl-4-[[2-(hexadecylamino)acetyl]amino]benzamide

C29H51N3O2 — CID 54808993

IUPACN-butan-2-yl-4-[[2-(hexadecylamino)acetyl]amino]benzamide
SMILESCCCCCCCCCCCCCCCCNCC(=O)Nc1ccc(C(=O)NC(C)CC)cc1
InChIInChI=1S/C29H51N3O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30-24-28(33)32-27-21-19-26(20-22-27)29(34)31-25(3)5-2/h19-22,25,30H,4-18,23-24H2,1-3H3,(H,31,34)(H,32,33)
InChIKeyTZLQDBXMGMSFCN-UHFFFAOYSA-N
MW473.75 g/mol
LogP7.22
Rot. Bonds21

About N-butan-2-yl-4-[[2-(hexadecylamino)acetyl]amino]benzamide

N-butan-2-yl-4-[[2-(hexadecylamino)acetyl]amino]benzamide (PubChem CID 54808993) has the molecular formula C29H51N3O2 and a molecular weight of 473.75 g/mol. Its IUPAC name is N-butan-2-yl-4-[[2-(hexadecylamino)acetyl]amino]benzamide.

Molecular Properties

Compound NameN-butan-2-yl-4-[[2-(hexadecylamino)acetyl]amino]benzamide
PubChem CID54808993
Molecular FormulaC29H51N3O2
Molecular Weight473.75 g/mol
Exact Mass473.40
IUPAC NameN-butan-2-yl-4-[[2-(hexadecylamino)acetyl]amino]benzamide
SMILESCCCCCCCCCCCCCCCCNCC(=O)Nc1ccc(C(=O)NC(C)CC)cc1
InChIInChI=1S/C29H51N3O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30-24-28(33)32-27-21-19-26(20-22-27)29(34)31-25(3)5-2/h19-22,25,30H,4-18,23-24H2,1-3H3,(H,31,34)(H,32,33)
InChIKeyTZLQDBXMGMSFCN-UHFFFAOYSA-N
XLogP7.22
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.75
LogP ≤ 57.22
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-[[2-(hexadecylamino)acetyl]amino]-N-methylbenzamide
CID 54808915
N,N'-bis[4-(butan-2-ylcarbamoyl)phenyl]decanediamide
CID 17201350
N-butan-2-yl-2-(octylamino)acetamide
CID 78914360
4-[4-[[2-(hexylamino)acetyl]amino]phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 87199602
N,N'-bis[4-(butan-2-ylcarbamoyl)phenyl]pentanediamide
CID 17201639
4-N-butan-2-yl-1-N-pentylbenzene-1,4-dicarboxamide
CID 109044091
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
2-(heptylamino)-N-[4-(piperidine-1-carbonyl)phenyl]acetamide
CID 54814730
ethyl 4-[[2-(pentylamino)acetyl]amino]benzoate
CID 109006003
4-acetamido-N-butan-2-ylbenzamide
CID 4540233

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-4-[[2-(hexadecylamino)acetyl]amino]benzamide?
The IUPAC name of N-butan-2-yl-4-[[2-(hexadecylamino)acetyl]amino]benzamide (CID 54808993) is N-butan-2-yl-4-[[2-(hexadecylamino)acetyl]amino]benzamide.
What is the SMILES notation for N-butan-2-yl-4-[[2-(hexadecylamino)acetyl]amino]benzamide?
The canonical SMILES for N-butan-2-yl-4-[[2-(hexadecylamino)acetyl]amino]benzamide is CCCCCCCCCCCCCCCCNCC(=O)Nc1ccc(C(=O)NC(C)CC)cc1.
What is the InChIKey of N-butan-2-yl-4-[[2-(hexadecylamino)acetyl]amino]benzamide?
The InChIKey is TZLQDBXMGMSFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H51N3O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30-24-28(33)32-27-21-19-26(20-22-27)29(34)31-25(3)5-2/h19-22,25,30H,4-18,23-24H2,1-3H3,(H,31,34)(H,32,33).
What are the key properties of N-butan-2-yl-4-[[2-(hexadecylamino)acetyl]amino]benzamide?
N-butan-2-yl-4-[[2-(hexadecylamino)acetyl]amino]benzamide has a molecular weight of 473.75 g/mol, XLogP of 7.22, 21 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-4-[[2-(hexadecylamino)acetyl]amino]benzamide is sourced from PubChem (CID 54808993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).