N-phenyl-N-[[1-[(2-phenylethylamino)methyl]azepan-3-yl]methyl]propanamide

C25H35N3O — CID 57086462

IUPACN-phenyl-N-[[1-[(2-phenylethylamino)methyl]azepan-3-yl]methyl]propanamide
SMILESCCC(=O)N(CC1CCCCN(CNCCc2ccccc2)C1)c1ccccc1
InChIInChI=1S/C25H35N3O/c1-2-25(29)28(24-14-7-4-8-15-24)20-23-13-9-10-18-27(19-23)21-26-17-16-22-11-5-3-6-12-22/h3-8,11-12,14-15,23,26H,2,9-10,13,16-21H2,1H3
InChIKeyMGDTZCGYWJMZNJ-UHFFFAOYSA-N
MW393.57 g/mol
LogP4.32
Rot. Bonds9

About N-phenyl-N-[[1-[(2-phenylethylamino)methyl]azepan-3-yl]methyl]propanamide

N-phenyl-N-[[1-[(2-phenylethylamino)methyl]azepan-3-yl]methyl]propanamide (PubChem CID 57086462) has the molecular formula C25H35N3O and a molecular weight of 393.57 g/mol. Its IUPAC name is N-phenyl-N-[[1-[(2-phenylethylamino)methyl]azepan-3-yl]methyl]propanamide.

Molecular Properties

Compound NameN-phenyl-N-[[1-[(2-phenylethylamino)methyl]azepan-3-yl]methyl]propanamide
PubChem CID57086462
Molecular FormulaC25H35N3O
Molecular Weight393.57 g/mol
Exact Mass393.28
IUPAC NameN-phenyl-N-[[1-[(2-phenylethylamino)methyl]azepan-3-yl]methyl]propanamide
SMILESCCC(=O)N(CC1CCCCN(CNCCc2ccccc2)C1)c1ccccc1
InChIInChI=1S/C25H35N3O/c1-2-25(29)28(24-14-7-4-8-15-24)20-23-13-9-10-18-27(19-23)21-26-17-16-22-11-5-3-6-12-22/h3-8,11-12,14-15,23,26H,2,9-10,13,16-21H2,1H3
InChIKeyMGDTZCGYWJMZNJ-UHFFFAOYSA-N
XLogP4.32
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.57
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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N-phenyl-N-[[1-[(2Z)-2-sulfanylpenta-2,4-dienyl]azepan-3-yl]methyl]propanamide
CID 142099231
benzyl 3-[(N-propanoylanilino)methyl]azepane-1-carboxylate
CID 20598087
N-but-1-en-2-yl-N-[[1-(2-phenylethyl)piperidin-3-yl]methyl]aniline
CID 142167405
[1-phenyl-2-[3-[(N-propanoylanilino)methyl]piperidin-1-yl]ethyl] propanoate
CID 20598068
N-[(1R)-1-phenylethyl]-N-[[1-(2-phenylethyl)piperidin-3-yl]methyl]propanamide
CID 10271032
N-(1-phenylethyl)-N-[[1-(2-phenylethyl)piperidin-3-yl]methyl]propanamide
CID 161150903
N-(3-fluorophenyl)-N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]propanamide
CID 24769365
N-phenyl-N-[2-[3-(2-phenylethyl)-1,3-diazinan-1-yl]ethyl]propanamide
CID 3060235
methyl 3-(anilinomethyl)piperidine-1-carboxylate;methyl 3-[(N-propanoylanilino)methyl]piperidine-1-carboxylate;propanoyl chloride
CID 161345821
N-[[(3S)-1-benzylpiperidin-3-yl]methyl]-2-chloro-N-cyclopropylacetamide
CID 96553005
N-[(4-benzyl-1,4-oxazepan-2-yl)methyl]aniline;N-[(4-benzyl-1,4-oxazepan-2-yl)methyl]-N-phenylpropanamide;propanoyl chloride
CID 160952967

Frequently Asked Questions

What is the IUPAC name of N-phenyl-N-[[1-[(2-phenylethylamino)methyl]azepan-3-yl]methyl]propanamide?
The IUPAC name of N-phenyl-N-[[1-[(2-phenylethylamino)methyl]azepan-3-yl]methyl]propanamide (CID 57086462) is N-phenyl-N-[[1-[(2-phenylethylamino)methyl]azepan-3-yl]methyl]propanamide.
What is the SMILES notation for N-phenyl-N-[[1-[(2-phenylethylamino)methyl]azepan-3-yl]methyl]propanamide?
The canonical SMILES for N-phenyl-N-[[1-[(2-phenylethylamino)methyl]azepan-3-yl]methyl]propanamide is CCC(=O)N(CC1CCCCN(CNCCc2ccccc2)C1)c1ccccc1.
What is the InChIKey of N-phenyl-N-[[1-[(2-phenylethylamino)methyl]azepan-3-yl]methyl]propanamide?
The InChIKey is MGDTZCGYWJMZNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O/c1-2-25(29)28(24-14-7-4-8-15-24)20-23-13-9-10-18-27(19-23)21-26-17-16-22-11-5-3-6-12-22/h3-8,11-12,14-15,23,26H,2,9-10,13,16-21H2,1H3.
What are the key properties of N-phenyl-N-[[1-[(2-phenylethylamino)methyl]azepan-3-yl]methyl]propanamide?
N-phenyl-N-[[1-[(2-phenylethylamino)methyl]azepan-3-yl]methyl]propanamide has a molecular weight of 393.57 g/mol, XLogP of 4.32, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-N-[[1-[(2-phenylethylamino)methyl]azepan-3-yl]methyl]propanamide is sourced from PubChem (CID 57086462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).