[2-[2-(methylamino)ethyl]phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone

C16H25N3O — CID 104547371

IUPAC[2-[2-(methylamino)ethyl]phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCNCCc1ccccc1C(=O)N1CCCN(C)CC1
InChIInChI=1S/C16H25N3O/c1-17-9-8-14-6-3-4-7-15(14)16(20)19-11-5-10-18(2)12-13-19/h3-4,6-7,17H,5,8-13H2,1-2H3
InChIKeyNZZXUXOZUMCCOR-UHFFFAOYSA-N
MW275.40 g/mol
LogP1.23
Rot. Bonds4

About [2-[2-(methylamino)ethyl]phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone

[2-[2-(methylamino)ethyl]phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone (PubChem CID 104547371) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is [2-[2-(methylamino)ethyl]phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name[2-[2-(methylamino)ethyl]phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone
PubChem CID104547371
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Name[2-[2-(methylamino)ethyl]phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCNCCc1ccccc1C(=O)N1CCCN(C)CC1
InChIInChI=1S/C16H25N3O/c1-17-9-8-14-6-3-4-7-15(14)16(20)19-11-5-10-18(2)12-13-19/h3-4,6-7,17H,5,8-13H2,1-2H3
InChIKeyNZZXUXOZUMCCOR-UHFFFAOYSA-N
XLogP1.23
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-ethylpiperazin-1-yl)-[2-[2-(methylamino)ethyl]phenyl]methanone
CID 104547346
(4-cyclopropylpiperazin-1-yl)-[2-[2-(methylamino)ethyl]phenyl]methanone
CID 104547617
2-[2-(4-methylpiperazine-1-carbonyl)phenyl]acetic acid
CID 114199768
[2-[2-(methylamino)ethyl]phenyl]-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 106313894
(3-methoxypiperidin-1-yl)-[2-[2-(methylamino)ethyl]phenyl]methanone
CID 102957626
(3-ethyl-3-hydroxyazetidin-1-yl)-[2-[2-(methylamino)ethyl]phenyl]methanone
CID 107219676
N-methyl-2-[2-(methylamino)ethyl]-N-(1-methylpiperidin-4-yl)benzamide
CID 104547292
(4-chlorophenyl)-[2-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]methanone
CID 78842575
(3-methoxy-4-methylpiperidin-1-yl)-[2-[2-(methylamino)ethyl]phenyl]methanone
CID 102957473
[3-(methylamino)-2-nitrophenyl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 115548083
N-methyl-1-[2-[2-(methylamino)ethyl]benzoyl]pyrrolidine-2-carboxamide
CID 104547616
(2-hydroxy-3-methylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 28775446

Frequently Asked Questions

What is the IUPAC name of [2-[2-(methylamino)ethyl]phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of [2-[2-(methylamino)ethyl]phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone (CID 104547371) is [2-[2-(methylamino)ethyl]phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for [2-[2-(methylamino)ethyl]phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for [2-[2-(methylamino)ethyl]phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone is CNCCc1ccccc1C(=O)N1CCCN(C)CC1.
What is the InChIKey of [2-[2-(methylamino)ethyl]phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The InChIKey is NZZXUXOZUMCCOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O/c1-17-9-8-14-6-3-4-7-15(14)16(20)19-11-5-10-18(2)12-13-19/h3-4,6-7,17H,5,8-13H2,1-2H3.
What are the key properties of [2-[2-(methylamino)ethyl]phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone?
[2-[2-(methylamino)ethyl]phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone has a molecular weight of 275.40 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(methylamino)ethyl]phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 104547371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).