(4-methyl-1,4-diazepan-1-yl)-(5-methyl-2-pyridinyl)methanone

C13H19N3O — CID 97240980

IUPAC(4-methyl-1,4-diazepan-1-yl)-(5-methyl-2-pyridinyl)methanone
SMILESCc1ccc(C(=O)N2CCCN(C)CC2)nc1
InChIInChI=1S/C13H19N3O/c1-11-4-5-12(14-10-11)13(17)16-7-3-6-15(2)8-9-16/h4-5,10H,3,6-9H2,1-2H3
InChIKeyIBYNZQCCFPZTIP-UHFFFAOYSA-N
MW233.31 g/mol
LogP1.17
Rot. Bonds1

About (4-methyl-1,4-diazepan-1-yl)-(5-methyl-2-pyridinyl)methanone

(4-methyl-1,4-diazepan-1-yl)-(5-methyl-2-pyridinyl)methanone (PubChem CID 97240980) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is (4-methyl-1,4-diazepan-1-yl)-(5-methyl-2-pyridinyl)methanone.

Molecular Properties

Compound Name(4-methyl-1,4-diazepan-1-yl)-(5-methyl-2-pyridinyl)methanone
PubChem CID97240980
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name(4-methyl-1,4-diazepan-1-yl)-(5-methyl-2-pyridinyl)methanone
SMILESCc1ccc(C(=O)N2CCCN(C)CC2)nc1
InChIInChI=1S/C13H19N3O/c1-11-4-5-12(14-10-11)13(17)16-7-3-6-15(2)8-9-16/h4-5,10H,3,6-9H2,1-2H3
InChIKeyIBYNZQCCFPZTIP-UHFFFAOYSA-N
XLogP1.17
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

aziridin-1-yl-(5-methyl-2-pyridinyl)methanone
CID 126996011
ethane;formic acid;(5-methyl-2-pyridinyl)-pyrrolidin-1-ylmethanone
CID 142369498
(4-methylpiperazin-1-yl)-[5-(trifluoromethyl)-2-pyridinyl]methanone
CID 115577232
(4-methyl-1,4-diazepan-1-yl)-(2H-triazol-4-yl)methanone
CID 112732680
(2-bromo-5-methylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 80953724
[1-(4-methylbenzoyl)piperidin-4-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 118775973
[6-(pyrrolidine-1-carbonyl)-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 3487323
5-(4-methylpiperazine-1-carbonyl)-1H-pyrazin-2-one
CID 110476630
azetidin-1-yl-(5-methylpyrimidin-2-yl)methanone
CID 153064839
(4-methylpiperazin-1-yl)-(1-methylpyrazol-3-yl)methanone
CID 2172453
[5-[(2-methylphenyl)methylamino]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 109186259
[5-(3,4-dihydro-2H-quinolin-1-yl)-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 109186328

Frequently Asked Questions

What is the IUPAC name of (4-methyl-1,4-diazepan-1-yl)-(5-methyl-2-pyridinyl)methanone?
The IUPAC name of (4-methyl-1,4-diazepan-1-yl)-(5-methyl-2-pyridinyl)methanone (CID 97240980) is (4-methyl-1,4-diazepan-1-yl)-(5-methyl-2-pyridinyl)methanone.
What is the SMILES notation for (4-methyl-1,4-diazepan-1-yl)-(5-methyl-2-pyridinyl)methanone?
The canonical SMILES for (4-methyl-1,4-diazepan-1-yl)-(5-methyl-2-pyridinyl)methanone is Cc1ccc(C(=O)N2CCCN(C)CC2)nc1.
What is the InChIKey of (4-methyl-1,4-diazepan-1-yl)-(5-methyl-2-pyridinyl)methanone?
The InChIKey is IBYNZQCCFPZTIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O/c1-11-4-5-12(14-10-11)13(17)16-7-3-6-15(2)8-9-16/h4-5,10H,3,6-9H2,1-2H3.
What are the key properties of (4-methyl-1,4-diazepan-1-yl)-(5-methyl-2-pyridinyl)methanone?
(4-methyl-1,4-diazepan-1-yl)-(5-methyl-2-pyridinyl)methanone has a molecular weight of 233.31 g/mol, XLogP of 1.17, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-1,4-diazepan-1-yl)-(5-methyl-2-pyridinyl)methanone is sourced from PubChem (CID 97240980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).