(3-methyl-1,4-diazepan-1-yl)-(2-methylphenyl)methanone

C14H20N2O — CID 82242995

IUPAC(3-methyl-1,4-diazepan-1-yl)-(2-methylphenyl)methanone
SMILESCc1ccccc1C(=O)N1CCCNC(C)C1
InChIInChI=1S/C14H20N2O/c1-11-6-3-4-7-13(11)14(17)16-9-5-8-15-12(2)10-16/h3-4,6-7,12,15H,5,8-10H2,1-2H3
InChIKeyHAZUVWDBDJQDQG-UHFFFAOYSA-N
MW232.33 g/mol
LogP1.82
Rot. Bonds1

About (3-methyl-1,4-diazepan-1-yl)-(2-methylphenyl)methanone

(3-methyl-1,4-diazepan-1-yl)-(2-methylphenyl)methanone (PubChem CID 82242995) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is (3-methyl-1,4-diazepan-1-yl)-(2-methylphenyl)methanone.

Molecular Properties

Compound Name(3-methyl-1,4-diazepan-1-yl)-(2-methylphenyl)methanone
PubChem CID82242995
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name(3-methyl-1,4-diazepan-1-yl)-(2-methylphenyl)methanone
SMILESCc1ccccc1C(=O)N1CCCNC(C)C1
InChIInChI=1S/C14H20N2O/c1-11-6-3-4-7-13(11)14(17)16-9-5-8-15-12(2)10-16/h3-4,6-7,12,15H,5,8-10H2,1-2H3
InChIKeyHAZUVWDBDJQDQG-UHFFFAOYSA-N
XLogP1.82
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2-chlorophenyl)-(3-methyl-1,4-diazepan-1-yl)methanone
CID 82245120
(2-methylphenyl)-(3-phenyl-1,4-diazepan-1-yl)methanone
CID 82251319
(2-chlorophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81427998
(2-methylphenyl)-[4-[(3R)-3-methylpiperazin-1-yl]piperidin-1-yl]methanone
CID 12967155
azepan-1-yl-(2-methylphenyl)methanone
CID 4616576
(2-iodophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 81426406
(3-hydroxy-2-methylphenyl)-(3-methylpiperazin-1-yl)methanone
CID 82829933
(2,4-dimethylphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81426420
(2-methoxyphenyl)-(3-methylpiperazin-1-yl)methanone
CID 50999804
(3,4-dimethylphenyl)-[2-(3-methylpiperazine-1-carbonyl)phenyl]methanone
CID 119580638
(2,3-dihydroxyphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 104894013
(5-chloro-2-methylphenyl)-(3-methylpiperazin-1-yl)methanone
CID 82883730

Frequently Asked Questions

What is the IUPAC name of (3-methyl-1,4-diazepan-1-yl)-(2-methylphenyl)methanone?
The IUPAC name of (3-methyl-1,4-diazepan-1-yl)-(2-methylphenyl)methanone (CID 82242995) is (3-methyl-1,4-diazepan-1-yl)-(2-methylphenyl)methanone.
What is the SMILES notation for (3-methyl-1,4-diazepan-1-yl)-(2-methylphenyl)methanone?
The canonical SMILES for (3-methyl-1,4-diazepan-1-yl)-(2-methylphenyl)methanone is Cc1ccccc1C(=O)N1CCCNC(C)C1.
What is the InChIKey of (3-methyl-1,4-diazepan-1-yl)-(2-methylphenyl)methanone?
The InChIKey is HAZUVWDBDJQDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O/c1-11-6-3-4-7-13(11)14(17)16-9-5-8-15-12(2)10-16/h3-4,6-7,12,15H,5,8-10H2,1-2H3.
What are the key properties of (3-methyl-1,4-diazepan-1-yl)-(2-methylphenyl)methanone?
(3-methyl-1,4-diazepan-1-yl)-(2-methylphenyl)methanone has a molecular weight of 232.33 g/mol, XLogP of 1.82, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1,4-diazepan-1-yl)-(2-methylphenyl)methanone is sourced from PubChem (CID 82242995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).