(4-methoxyphenyl)-(7-methyl-1,4-diazepan-1-yl)methanone

C14H20N2O2 — CID 82244652

IUPAC(4-methoxyphenyl)-(7-methyl-1,4-diazepan-1-yl)methanone
SMILESCOc1ccc(C(=O)N2CCNCCC2C)cc1
InChIInChI=1S/C14H20N2O2/c1-11-7-8-15-9-10-16(11)14(17)12-3-5-13(18-2)6-4-12/h3-6,11,15H,7-10H2,1-2H3
InChIKeyKYHBNIAXMYPACG-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.52
Rot. Bonds2

About (4-methoxyphenyl)-(7-methyl-1,4-diazepan-1-yl)methanone

(4-methoxyphenyl)-(7-methyl-1,4-diazepan-1-yl)methanone (PubChem CID 82244652) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is (4-methoxyphenyl)-(7-methyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name(4-methoxyphenyl)-(7-methyl-1,4-diazepan-1-yl)methanone
PubChem CID82244652
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name(4-methoxyphenyl)-(7-methyl-1,4-diazepan-1-yl)methanone
SMILESCOc1ccc(C(=O)N2CCNCCC2C)cc1
InChIInChI=1S/C14H20N2O2/c1-11-7-8-15-9-10-16(11)14(17)12-3-5-13(18-2)6-4-12/h3-6,11,15H,7-10H2,1-2H3
InChIKeyKYHBNIAXMYPACG-UHFFFAOYSA-N
XLogP1.52
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-methoxyphenyl)-(2-methylaziridin-1-yl)methanone
CID 11194838
(3,4-difluorophenyl)-(7-methyl-1,4-diazepan-1-yl)methanone
CID 82245250
methyl 1-(4-methoxybenzoyl)piperazine-2-carboxylate
CID 78454906
1-(4-methoxybenzoyl)piperazine-2-carbonitrile
CID 79085900
1,4-diazabicyclo[3.2.2]nonan-4-yl-(4-methoxyphenyl)methanone
CID 10355250
(2-methylpiperazin-1-yl)-(4-phenoxyphenyl)methanone;hydrochloride
CID 119470393
[4-(difluoromethoxy)phenyl]-(2-methylpiperazin-1-yl)methanone
CID 62672938
(3-methoxyphenyl)-(2-methylpiperazin-1-yl)methanone
CID 51000391
[4-(cyclopropylmethoxy)phenyl]-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 119471413
[4-[(4-methoxyphenoxy)methyl]phenyl]-(2-methylpiperidin-1-yl)methanone
CID 122195788
(4-methoxyphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81427852
(2-methylpiperazin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone;hydrochloride
CID 119472401

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)-(7-methyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of (4-methoxyphenyl)-(7-methyl-1,4-diazepan-1-yl)methanone (CID 82244652) is (4-methoxyphenyl)-(7-methyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for (4-methoxyphenyl)-(7-methyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for (4-methoxyphenyl)-(7-methyl-1,4-diazepan-1-yl)methanone is COc1ccc(C(=O)N2CCNCCC2C)cc1.
What is the InChIKey of (4-methoxyphenyl)-(7-methyl-1,4-diazepan-1-yl)methanone?
The InChIKey is KYHBNIAXMYPACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-11-7-8-15-9-10-16(11)14(17)12-3-5-13(18-2)6-4-12/h3-6,11,15H,7-10H2,1-2H3.
What are the key properties of (4-methoxyphenyl)-(7-methyl-1,4-diazepan-1-yl)methanone?
(4-methoxyphenyl)-(7-methyl-1,4-diazepan-1-yl)methanone has a molecular weight of 248.33 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)-(7-methyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 82244652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).