N-[(4-benzyl-1,4-oxazepan-2-yl)methyl]aniline;N-[(4-benzyl-1,4-oxazepan-2-yl)methyl]-N-phenylpropanamide;propanoyl chloride

C44H57ClN4O4 — CID 160952967

IUPACN-[(4-benzyl-1,4-oxazepan-2-yl)methyl]aniline;N-[(4-benzyl-1,4-oxazepan-2-yl)methyl]-N-phenylpropanamide;propanoyl chloride
SMILESCCC(=O)Cl.CCC(=O)N(CC1CN(Cc2ccccc2)CCCO1)c1ccccc1.c1ccc(CN2CCCOC(CNc3ccccc3)C2)cc1
InChIInChI=1S/C22H28N2O2.C19H24N2O.C3H5ClO/c1-2-22(25)24(20-12-7-4-8-13-20)18-21-17-23(14-9-15-26-21)16-19-10-5-3-6-11-19;1-3-8-17(9-4-1)15-21-12-7-13-22-19(16-21)14-20-18-10-5-2-6-11-18;1-2-3(4)5/h3-8,10-13,21H,2,9,14-18H2,1H3;1-6,8-11,19-20H,7,12-16H2;2H2,1H3
InChIKeySVZUISLAUZAYNH-UHFFFAOYSA-N
MW741.42 g/mol
LogP8.27
Rot. Bonds12

About N-[(4-benzyl-1,4-oxazepan-2-yl)methyl]aniline;N-[(4-benzyl-1,4-oxazepan-2-yl)methyl]-N-phenylpropanamide;propanoyl chloride

N-[(4-benzyl-1,4-oxazepan-2-yl)methyl]aniline;N-[(4-benzyl-1,4-oxazepan-2-yl)methyl]-N-phenylpropanamide;propanoyl chloride (PubChem CID 160952967) has the molecular formula C44H57ClN4O4 and a molecular weight of 741.42 g/mol. Its IUPAC name is N-[(4-benzyl-1,4-oxazepan-2-yl)methyl]aniline;N-[(4-benzyl-1,4-oxazepan-2-yl)methyl]-N-phenylpropanamide;propanoyl chloride.

Molecular Properties

Compound NameN-[(4-benzyl-1,4-oxazepan-2-yl)methyl]aniline;N-[(4-benzyl-1,4-oxazepan-2-yl)methyl]-N-phenylpropanamide;propanoyl chloride
PubChem CID160952967
Molecular FormulaC44H57ClN4O4
Molecular Weight741.42 g/mol
Exact Mass740.41
IUPAC NameN-[(4-benzyl-1,4-oxazepan-2-yl)methyl]aniline;N-[(4-benzyl-1,4-oxazepan-2-yl)methyl]-N-phenylpropanamide;propanoyl chloride
SMILESCCC(=O)Cl.CCC(=O)N(CC1CN(Cc2ccccc2)CCCO1)c1ccccc1.c1ccc(CN2CCCOC(CNc3ccccc3)C2)cc1
InChIInChI=1S/C22H28N2O2.C19H24N2O.C3H5ClO/c1-2-22(25)24(20-12-7-4-8-13-20)18-21-17-23(14-9-15-26-21)16-19-10-5-3-6-11-19;1-3-8-17(9-4-1)15-21-12-7-13-22-19(16-21)14-20-18-10-5-2-6-11-18;1-2-3(4)5/h3-8,10-13,21H,2,9,14-18H2,1H3;1-6,8-11,19-20H,7,12-16H2;2H2,1H3
InChIKeySVZUISLAUZAYNH-UHFFFAOYSA-N
XLogP8.27
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.42
LogP ≤ 58.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[(4-benzyl-1,4-oxazepan-2-yl)methyl]aniline;N-[(4-benzyl-1,4-oxazepan-2-yl)methyl]-N-phenylpropanamide;propanoyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(4-benzyl-1,4-oxazepan-2-yl)methyl]aniline;N-[(4-benzyl-1,4-oxazepan-2-yl)methyl]-N-phenylpropanamide;propanoyl chloride?
The IUPAC name of 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) is N-[(4-benzyl-1,4-oxazepan-2-yl)methyl]aniline;N-[(4-benzyl-1,4-oxazepan-2-yl)methyl]-N-phenylpropanamide;propanoyl chloride.
What is the SMILES notation for N-[(4-benzyl-1,4-oxazepan-2-yl)methyl]aniline;N-[(4-benzyl-1,4-oxazepan-2-yl)methyl]-N-phenylpropanamide;propanoyl chloride?
The canonical SMILES for N-[(4-benzyl-1,4-oxazepan-2-yl)methyl]aniline;N-[(4-benzyl-1,4-oxazepan-2-yl)methyl]-N-phenylpropanamide;propanoyl chloride is CCC(=O)Cl.CCC(=O)N(CC1CN(Cc2ccccc2)CCCO1)c1ccccc1.c1ccc(CN2CCCOC(CNc3ccccc3)C2)cc1.
What is the InChIKey of N-[(4-benzyl-1,4-oxazepan-2-yl)methyl]aniline;N-[(4-benzyl-1,4-oxazepan-2-yl)methyl]-N-phenylpropanamide;propanoyl chloride?
The InChIKey is SVZUISLAUZAYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2.C19H24N2O.C3H5ClO/c1-2-22(25)24(20-12-7-4-8-13-20)18-21-17-23(14-9-15-26-21)16-19-10-5-3-6-11-19;1-3-8-17(9-4-1)15-21-12-7-13-22-19(16-21)14-20-18-10-5-2-6-11-18;1-2-3(4)5/h3-8,10-13,21H,2,9,14-18H2,1H3;1-6,8-11,19-20H,7,12-16H2;2H2,1H3.
What are the key properties of N-[(4-benzyl-1,4-oxazepan-2-yl)methyl]aniline;N-[(4-benzyl-1,4-oxazepan-2-yl)methyl]-N-phenylpropanamide;propanoyl chloride?
N-[(4-benzyl-1,4-oxazepan-2-yl)methyl]aniline;N-[(4-benzyl-1,4-oxazepan-2-yl)methyl]-N-phenylpropanamide;propanoyl chloride has a molecular weight of 741.42 g/mol, XLogP of 8.27, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-benzyl-1,4-oxazepan-2-yl)methyl]aniline;N-[(4-benzyl-1,4-oxazepan-2-yl)methyl]-N-phenylpropanamide;propanoyl chloride is sourced from PubChem (CID 160952967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).