N-[[3-(4-aminobutyl)-1-(naphthalen-2-ylmethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-2-(4-phenylphenyl)acetamide

C35H40N4O2 — CID 74951953

IUPACN-[[3-(4-aminobutyl)-1-(naphthalen-2-ylmethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-2-(4-phenylphenyl)acetamide
SMILESNCCCCC1NC(CNC(=O)Cc2ccc(-c3ccccc3)cc2)CCN(Cc2ccc3ccccc3c2)C1=O
InChIInChI=1S/C35H40N4O2/c36-20-7-6-12-33-35(41)39(25-27-15-18-29-10-4-5-11-31(29)22-27)21-19-32(38-33)24-37-34(40)23-26-13-16-30(17-14-26)28-8-2-1-3-9-28/h1-5,8-11,13-18,22,32-33,38H,6-7,12,19-21,23-25,36H2,(H,37,40)
InChIKeyMGRQBYLBMYEQPU-UHFFFAOYSA-N
MW548.73 g/mol
LogP5.05
Rot. Bonds11

About N-[[3-(4-aminobutyl)-1-(naphthalen-2-ylmethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-2-(4-phenylphenyl)acetamide

N-[[3-(4-aminobutyl)-1-(naphthalen-2-ylmethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-2-(4-phenylphenyl)acetamide (PubChem CID 74951953) has the molecular formula C35H40N4O2 and a molecular weight of 548.73 g/mol. Its IUPAC name is N-[[3-(4-aminobutyl)-1-(naphthalen-2-ylmethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-2-(4-phenylphenyl)acetamide.

Molecular Properties

Compound NameN-[[3-(4-aminobutyl)-1-(naphthalen-2-ylmethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-2-(4-phenylphenyl)acetamide
PubChem CID74951953
Molecular FormulaC35H40N4O2
Molecular Weight548.73 g/mol
Exact Mass548.32
IUPAC NameN-[[3-(4-aminobutyl)-1-(naphthalen-2-ylmethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-2-(4-phenylphenyl)acetamide
SMILESNCCCCC1NC(CNC(=O)Cc2ccc(-c3ccccc3)cc2)CCN(Cc2ccc3ccccc3c2)C1=O
InChIInChI=1S/C35H40N4O2/c36-20-7-6-12-33-35(41)39(25-27-15-18-29-10-4-5-11-31(29)22-27)21-19-32(38-33)24-37-34(40)23-26-13-16-30(17-14-26)28-8-2-1-3-9-28/h1-5,8-11,13-18,22,32-33,38H,6-7,12,19-21,23-25,36H2,(H,37,40)
InChIKeyMGRQBYLBMYEQPU-UHFFFAOYSA-N
XLogP5.05
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.73
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-aminobutyl)-1-(naphthalen-2-ylmethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-2-(4-phenylphenyl)acetamide?
The IUPAC name of N-[[3-(4-aminobutyl)-1-(naphthalen-2-ylmethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-2-(4-phenylphenyl)acetamide (CID 74951953) is N-[[3-(4-aminobutyl)-1-(naphthalen-2-ylmethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-2-(4-phenylphenyl)acetamide.
What is the SMILES notation for N-[[3-(4-aminobutyl)-1-(naphthalen-2-ylmethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-2-(4-phenylphenyl)acetamide?
The canonical SMILES for N-[[3-(4-aminobutyl)-1-(naphthalen-2-ylmethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-2-(4-phenylphenyl)acetamide is NCCCCC1NC(CNC(=O)Cc2ccc(-c3ccccc3)cc2)CCN(Cc2ccc3ccccc3c2)C1=O.
What is the InChIKey of N-[[3-(4-aminobutyl)-1-(naphthalen-2-ylmethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-2-(4-phenylphenyl)acetamide?
The InChIKey is MGRQBYLBMYEQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N4O2/c36-20-7-6-12-33-35(41)39(25-27-15-18-29-10-4-5-11-31(29)22-27)21-19-32(38-33)24-37-34(40)23-26-13-16-30(17-14-26)28-8-2-1-3-9-28/h1-5,8-11,13-18,22,32-33,38H,6-7,12,19-21,23-25,36H2,(H,37,40).
What are the key properties of N-[[3-(4-aminobutyl)-1-(naphthalen-2-ylmethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-2-(4-phenylphenyl)acetamide?
N-[[3-(4-aminobutyl)-1-(naphthalen-2-ylmethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-2-(4-phenylphenyl)acetamide has a molecular weight of 548.73 g/mol, XLogP of 5.05, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-aminobutyl)-1-(naphthalen-2-ylmethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-2-(4-phenylphenyl)acetamide is sourced from PubChem (CID 74951953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).