2-(1-benzylazepan-1-ium-1-yl)-N-(4-pentylphenyl)acetamide formate

C27H38N2O3 — CID 160996445

IUPAC2-(1-benzylazepan-1-ium-1-yl)-N-(4-pentylphenyl)acetamide formate
SMILESCCCCCc1ccc(NC(=O)C[N+]2(Cc3ccccc3)CCCCCC2)cc1.O=C[O-]
InChIInChI=1S/C26H36N2O.CH2O2/c1-2-3-7-12-23-15-17-25(18-16-23)27-26(29)22-28(19-10-4-5-11-20-28)21-24-13-8-6-9-14-24;2-1-3/h6,8-9,13-18H,2-5,7,10-12,19-22H2,1H3;1H,(H,2,3)
InChIKeyTVHRWACAFAIHCP-UHFFFAOYSA-N
MW438.61 g/mol
LogP4.31
Rot. Bonds9

About 2-(1-benzylazepan-1-ium-1-yl)-N-(4-pentylphenyl)acetamide formate

2-(1-benzylazepan-1-ium-1-yl)-N-(4-pentylphenyl)acetamide formate (PubChem CID 160996445) has the molecular formula C27H38N2O3 and a molecular weight of 438.61 g/mol. Its IUPAC name is 2-(1-benzylazepan-1-ium-1-yl)-N-(4-pentylphenyl)acetamide formate.

Molecular Properties

Compound Name2-(1-benzylazepan-1-ium-1-yl)-N-(4-pentylphenyl)acetamide formate
PubChem CID160996445
Molecular FormulaC27H38N2O3
Molecular Weight438.61 g/mol
Exact Mass438.29
IUPAC Name2-(1-benzylazepan-1-ium-1-yl)-N-(4-pentylphenyl)acetamide formate
SMILESCCCCCc1ccc(NC(=O)C[N+]2(Cc3ccccc3)CCCCCC2)cc1.O=C[O-]
InChIInChI=1S/C26H36N2O.CH2O2/c1-2-3-7-12-23-15-17-25(18-16-23)27-26(29)22-28(19-10-4-5-11-20-28)21-24-13-8-6-9-14-24;2-1-3/h6,8-9,13-18H,2-5,7,10-12,19-22H2,1H3;1H,(H,2,3)
InChIKeyTVHRWACAFAIHCP-UHFFFAOYSA-N
XLogP4.31
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.61
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

N-(4-butylphenyl)-4-phenylbutanamide
CID 7313944
N-(4-heptylphenyl)heptanamide
CID 101077737
4-amino-N-(4-pentylphenyl)butanamide
CID 61248586
2-(methylamino)-N-(4-pentylphenyl)acetamide
CID 61249144
carbonic acid;pentylbenzene
CID 157127683
2-(1-benzylazepan-1-ium-1-yl)-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 155615086
2-phenyl-N-(4-propylphenyl)acetamide
CID 126501660
N-(4-butylphenyl)-5-oxo-5-phenylpentanamide
CID 108796131
N-[4-(4-oxopentyl)phenyl]-4-phenylbutanamide
CID 21335633
N-[4-(2-phenylethylsulfamoyl)phenyl]heptanamide
CID 54790596
methyl 2-[[2-(1-benzylazepan-1-ium-1-yl)acetyl]amino]-3-methylbenzoate bromide
CID 155098868
6-amino-N-(4-pentylphenyl)hexanamide
CID 61248961

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzylazepan-1-ium-1-yl)-N-(4-pentylphenyl)acetamide formate?
The IUPAC name of 2-(1-benzylazepan-1-ium-1-yl)-N-(4-pentylphenyl)acetamide formate (CID 160996445) is 2-(1-benzylazepan-1-ium-1-yl)-N-(4-pentylphenyl)acetamide formate.
What is the SMILES notation for 2-(1-benzylazepan-1-ium-1-yl)-N-(4-pentylphenyl)acetamide formate?
The canonical SMILES for 2-(1-benzylazepan-1-ium-1-yl)-N-(4-pentylphenyl)acetamide formate is CCCCCc1ccc(NC(=O)C[N+]2(Cc3ccccc3)CCCCCC2)cc1.O=C[O-].
What is the InChIKey of 2-(1-benzylazepan-1-ium-1-yl)-N-(4-pentylphenyl)acetamide formate?
The InChIKey is TVHRWACAFAIHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O.CH2O2/c1-2-3-7-12-23-15-17-25(18-16-23)27-26(29)22-28(19-10-4-5-11-20-28)21-24-13-8-6-9-14-24;2-1-3/h6,8-9,13-18H,2-5,7,10-12,19-22H2,1H3;1H,(H,2,3).
What are the key properties of 2-(1-benzylazepan-1-ium-1-yl)-N-(4-pentylphenyl)acetamide formate?
2-(1-benzylazepan-1-ium-1-yl)-N-(4-pentylphenyl)acetamide formate has a molecular weight of 438.61 g/mol, XLogP of 4.31, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzylazepan-1-ium-1-yl)-N-(4-pentylphenyl)acetamide formate is sourced from PubChem (CID 160996445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).