1-methyl-4-[(4-methylphenyl)methyl]-1,4-diazepane;oxalic acid

C16H24N2O4 — CID 163327143

IUPAC1-methyl-4-[(4-methylphenyl)methyl]-1,4-diazepane;oxalic acid
SMILESCc1ccc(CN2CCCN(C)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C14H22N2.C2H2O4/c1-13-4-6-14(7-5-13)12-16-9-3-8-15(2)10-11-16;3-1(4)2(5)6/h4-7H,3,8-12H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyOLGXTIXONHQILB-UHFFFAOYSA-N
MW308.38 g/mol
LogP1.29
Rot. Bonds2

About 1-methyl-4-[(4-methylphenyl)methyl]-1,4-diazepane;oxalic acid

1-methyl-4-[(4-methylphenyl)methyl]-1,4-diazepane;oxalic acid (PubChem CID 163327143) has the molecular formula C16H24N2O4 and a molecular weight of 308.38 g/mol. Its IUPAC name is 1-methyl-4-[(4-methylphenyl)methyl]-1,4-diazepane;oxalic acid.

Molecular Properties

Compound Name1-methyl-4-[(4-methylphenyl)methyl]-1,4-diazepane;oxalic acid
PubChem CID163327143
Molecular FormulaC16H24N2O4
Molecular Weight308.38 g/mol
Exact Mass308.17
IUPAC Name1-methyl-4-[(4-methylphenyl)methyl]-1,4-diazepane;oxalic acid
SMILESCc1ccc(CN2CCCN(C)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C14H22N2.C2H2O4/c1-13-4-6-14(7-5-13)12-16-9-3-8-15(2)10-11-16;3-1(4)2(5)6/h4-7H,3,8-12H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyOLGXTIXONHQILB-UHFFFAOYSA-N
XLogP1.29
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]acetic acid
CID 105345632
1-[[4-(4-ethylphenyl)phenyl]methyl]-4-methyl-1,4-diazepane;bis(1-methyl-4-[[4-(4-methylphenyl)phenyl]methyl]-1,4-diazepane)
CID 158603186
2-[4-(carboxymethyl)-7-[(4-methylphenyl)methyl]-1,4,7-triazacyclododec-1-yl]acetic acid
CID 170226705
2-methyl-3-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]propanoic acid
CID 82323010
methyl 4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzoate
CID 86300470
ethane;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
CID 143662062
2-methyl-5-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzamide
CID 142718219
2-fluoro-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzoic acid
CID 114012213
1-[(4-methylphenyl)methyl]azepane
CID 3951815
1-methyl-4-[[4-[3-(4-methylpiperazin-1-yl)propyl]phenyl]methyl]-1,4-diazepane
CID 170863358
4-benzyl-11-methyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane
CID 12011735
3-(4-methyl-1,4-diazepan-1-yl)-1-(4-methylphenyl)propan-1-one
CID 62611633

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(4-methylphenyl)methyl]-1,4-diazepane;oxalic acid?
The IUPAC name of 1-methyl-4-[(4-methylphenyl)methyl]-1,4-diazepane;oxalic acid (CID 163327143) is 1-methyl-4-[(4-methylphenyl)methyl]-1,4-diazepane;oxalic acid.
What is the SMILES notation for 1-methyl-4-[(4-methylphenyl)methyl]-1,4-diazepane;oxalic acid?
The canonical SMILES for 1-methyl-4-[(4-methylphenyl)methyl]-1,4-diazepane;oxalic acid is Cc1ccc(CN2CCCN(C)CC2)cc1.O=C(O)C(=O)O.
What is the InChIKey of 1-methyl-4-[(4-methylphenyl)methyl]-1,4-diazepane;oxalic acid?
The InChIKey is OLGXTIXONHQILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2.C2H2O4/c1-13-4-6-14(7-5-13)12-16-9-3-8-15(2)10-11-16;3-1(4)2(5)6/h4-7H,3,8-12H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 1-methyl-4-[(4-methylphenyl)methyl]-1,4-diazepane;oxalic acid?
1-methyl-4-[(4-methylphenyl)methyl]-1,4-diazepane;oxalic acid has a molecular weight of 308.38 g/mol, XLogP of 1.29, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(4-methylphenyl)methyl]-1,4-diazepane;oxalic acid is sourced from PubChem (CID 163327143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).