1-[4-[4-(hydroxymethyl)-3-methylphenyl]-1,4-diazepan-1-yl]ethanone

C15H22N2O2 — CID 62135554

IUPAC1-[4-[4-(hydroxymethyl)-3-methylphenyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(c2ccc(CO)c(C)c2)CC1
InChIInChI=1S/C15H22N2O2/c1-12-10-15(5-4-14(12)11-18)17-7-3-6-16(8-9-17)13(2)19/h4-5,10,18H,3,6-9,11H2,1-2H3
InChIKeyGXEVZXDYECFLKS-UHFFFAOYSA-N
MW262.35 g/mol
LogP1.55
Rot. Bonds2

About 1-[4-[4-(hydroxymethyl)-3-methylphenyl]-1,4-diazepan-1-yl]ethanone

1-[4-[4-(hydroxymethyl)-3-methylphenyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 62135554) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 1-[4-[4-(hydroxymethyl)-3-methylphenyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(hydroxymethyl)-3-methylphenyl]-1,4-diazepan-1-yl]ethanone
PubChem CID62135554
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name1-[4-[4-(hydroxymethyl)-3-methylphenyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(c2ccc(CO)c(C)c2)CC1
InChIInChI=1S/C15H22N2O2/c1-12-10-15(5-4-14(12)11-18)17-7-3-6-16(8-9-17)13(2)19/h4-5,10,18H,3,6-9,11H2,1-2H3
InChIKeyGXEVZXDYECFLKS-UHFFFAOYSA-N
XLogP1.55
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

[4-(azepan-1-yl)-2-methylphenyl]methanol
CID 62136548
1-[4-[3-chloro-4-(hydroxymethyl)phenyl]piperazin-1-yl]ethanone
CID 54014888
[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]methanol
CID 62134517
1-[4-[3-methyl-4-(propylaminomethyl)phenyl]piperazin-1-yl]ethanone
CID 62135343
1-[4-(4-ethylphenyl)-1,4-diazepan-1-yl]ethanone
CID 70827633
[4-(4-tert-butylpiperidin-1-yl)-2-methylphenyl]methanol
CID 62135741
[2-methyl-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)phenyl]methanol
CID 63152797
1-[4-[5-chloro-2-(hydroxymethyl)phenyl]piperazin-1-yl]ethanone
CID 114845158
4-(4-acetyl-1,4-diazepan-1-yl)-2-chlorobenzonitrile
CID 62947155
2-[5-(4-acetylpiperazin-1-yl)-2-fluorophenyl]acetic acid
CID 142405531
ethane;1-[4-(3-methoxy-4-methylphenyl)piperazin-1-yl]ethanone
CID 142419477
1-[4-(1,2,3,4-tetrahydroquinolin-7-yl)-1,4-diazepan-1-yl]ethanone
CID 81215154

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(hydroxymethyl)-3-methylphenyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-[4-(hydroxymethyl)-3-methylphenyl]-1,4-diazepan-1-yl]ethanone (CID 62135554) is 1-[4-[4-(hydroxymethyl)-3-methylphenyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-(hydroxymethyl)-3-methylphenyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-(hydroxymethyl)-3-methylphenyl]-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(c2ccc(CO)c(C)c2)CC1.
What is the InChIKey of 1-[4-[4-(hydroxymethyl)-3-methylphenyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is GXEVZXDYECFLKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-12-10-15(5-4-14(12)11-18)17-7-3-6-16(8-9-17)13(2)19/h4-5,10,18H,3,6-9,11H2,1-2H3.
What are the key properties of 1-[4-[4-(hydroxymethyl)-3-methylphenyl]-1,4-diazepan-1-yl]ethanone?
1-[4-[4-(hydroxymethyl)-3-methylphenyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 262.35 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(hydroxymethyl)-3-methylphenyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 62135554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).