N-[4-(methylaminomethyl)phenyl]-6-(7-oxo-6-propan-2-yl-5,6-dihydro-2H-azepin-1-yl)hexanamide

C23H35N3O2 — CID 146579237

IUPACN-[4-(methylaminomethyl)phenyl]-6-(7-oxo-6-propan-2-yl-5,6-dihydro-2H-azepin-1-yl)hexanamide
SMILESCNCc1ccc(NC(=O)CCCCCN2CC=CCC(C(C)C)C2=O)cc1
InChIInChI=1S/C23H35N3O2/c1-18(2)21-9-6-8-16-26(23(21)28)15-7-4-5-10-22(27)25-20-13-11-19(12-14-20)17-24-3/h6,8,11-14,18,21,24H,4-5,7,9-10,15-17H2,1-3H3,(H,25,27)
InChIKeyUNPGTKIVRULGGB-UHFFFAOYSA-N
MW385.55 g/mol
LogP3.97
Rot. Bonds10

About N-[4-(methylaminomethyl)phenyl]-6-(7-oxo-6-propan-2-yl-5,6-dihydro-2H-azepin-1-yl)hexanamide

N-[4-(methylaminomethyl)phenyl]-6-(7-oxo-6-propan-2-yl-5,6-dihydro-2H-azepin-1-yl)hexanamide (PubChem CID 146579237) has the molecular formula C23H35N3O2 and a molecular weight of 385.55 g/mol. Its IUPAC name is N-[4-(methylaminomethyl)phenyl]-6-(7-oxo-6-propan-2-yl-5,6-dihydro-2H-azepin-1-yl)hexanamide.

Molecular Properties

Compound NameN-[4-(methylaminomethyl)phenyl]-6-(7-oxo-6-propan-2-yl-5,6-dihydro-2H-azepin-1-yl)hexanamide
PubChem CID146579237
Molecular FormulaC23H35N3O2
Molecular Weight385.55 g/mol
Exact Mass385.27
IUPAC NameN-[4-(methylaminomethyl)phenyl]-6-(7-oxo-6-propan-2-yl-5,6-dihydro-2H-azepin-1-yl)hexanamide
SMILESCNCc1ccc(NC(=O)CCCCCN2CC=CCC(C(C)C)C2=O)cc1
InChIInChI=1S/C23H35N3O2/c1-18(2)21-9-6-8-16-26(23(21)28)15-7-4-5-10-22(27)25-20-13-11-19(12-14-20)17-24-3/h6,8,11-14,18,21,24H,4-5,7,9-10,15-17H2,1-3H3,(H,25,27)
InChIKeyUNPGTKIVRULGGB-UHFFFAOYSA-N
XLogP3.97
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.55
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]phenyl]-6-(5-oxo-2H-pyrrol-1-yl)hexanamide
CID 163498903
5-(azepan-1-yl)-N-(4-propan-2-ylphenyl)pentanamide
CID 59840298
6-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(4-propan-2-ylphenyl)hexanamide
CID 17034026
N-[4-(methylaminomethyl)phenyl]-3-(4-methylphenyl)propanamide
CID 106910048
N-(4-ethylphenyl)-6-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanamide
CID 17034025
N-[4-[(propan-2-ylamino)methyl]phenyl]pentanamide
CID 106910393
2-cyclopropyl-N-[4-(methylaminomethyl)phenyl]propanamide
CID 106909989
4-(16-methylheptadecanoylamino)benzoic acid
CID 139715383
N-(4-acetamidophenyl)-11-(2,5-dioxopyrrolidin-1-yl)undecanamide
CID 17035141
N-[4-(morpholin-4-ylmethyl)phenyl]octadecanamide
CID 108730937
N-[4-(icosanoylamino)phenyl]icosanamide
CID 101291044
6-(2,5-dioxopyrrolidin-1-yl)-N-(4-methylphenyl)hexanamide
CID 17035026

Frequently Asked Questions

What is the IUPAC name of N-[4-(methylaminomethyl)phenyl]-6-(7-oxo-6-propan-2-yl-5,6-dihydro-2H-azepin-1-yl)hexanamide?
The IUPAC name of N-[4-(methylaminomethyl)phenyl]-6-(7-oxo-6-propan-2-yl-5,6-dihydro-2H-azepin-1-yl)hexanamide (CID 146579237) is N-[4-(methylaminomethyl)phenyl]-6-(7-oxo-6-propan-2-yl-5,6-dihydro-2H-azepin-1-yl)hexanamide.
What is the SMILES notation for N-[4-(methylaminomethyl)phenyl]-6-(7-oxo-6-propan-2-yl-5,6-dihydro-2H-azepin-1-yl)hexanamide?
The canonical SMILES for N-[4-(methylaminomethyl)phenyl]-6-(7-oxo-6-propan-2-yl-5,6-dihydro-2H-azepin-1-yl)hexanamide is CNCc1ccc(NC(=O)CCCCCN2CC=CCC(C(C)C)C2=O)cc1.
What is the InChIKey of N-[4-(methylaminomethyl)phenyl]-6-(7-oxo-6-propan-2-yl-5,6-dihydro-2H-azepin-1-yl)hexanamide?
The InChIKey is UNPGTKIVRULGGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O2/c1-18(2)21-9-6-8-16-26(23(21)28)15-7-4-5-10-22(27)25-20-13-11-19(12-14-20)17-24-3/h6,8,11-14,18,21,24H,4-5,7,9-10,15-17H2,1-3H3,(H,25,27).
What are the key properties of N-[4-(methylaminomethyl)phenyl]-6-(7-oxo-6-propan-2-yl-5,6-dihydro-2H-azepin-1-yl)hexanamide?
N-[4-(methylaminomethyl)phenyl]-6-(7-oxo-6-propan-2-yl-5,6-dihydro-2H-azepin-1-yl)hexanamide has a molecular weight of 385.55 g/mol, XLogP of 3.97, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(methylaminomethyl)phenyl]-6-(7-oxo-6-propan-2-yl-5,6-dihydro-2H-azepin-1-yl)hexanamide is sourced from PubChem (CID 146579237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).