(3,4-dihydroxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone

C13H18N2O3 — CID 103956223

IUPAC(3,4-dihydroxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCN1CCCN(C(=O)c2ccc(O)c(O)c2)CC1
InChIInChI=1S/C13H18N2O3/c1-14-5-2-6-15(8-7-14)13(18)10-3-4-11(16)12(17)9-10/h3-4,9,16-17H,2,5-8H2,1H3
InChIKeyYKVKPSQFEAXNGC-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.88
Rot. Bonds1

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

(3,4-dihydroxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone (PubChem CID 103956223) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is (3,4-dihydroxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name(3,4-dihydroxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
PubChem CID103956223
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name(3,4-dihydroxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCN1CCCN(C(=O)c2ccc(O)c(O)c2)CC1
InChIInChI=1S/C13H18N2O3/c1-14-5-2-6-15(8-7-14)13(18)10-3-4-11(16)12(17)9-10/h3-4,9,16-17H,2,5-8H2,1H3
InChIKeyYKVKPSQFEAXNGC-UHFFFAOYSA-N
XLogP0.88
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

(3,4-dichlorophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 17163669
(4-iodophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 60628706
(2,5-dihydroxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 107722294
(3,4-dihydroxyphenyl)-(1,1-dioxo-1,4-thiazepan-4-yl)methanone
CID 103957032
(4-methoxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 6467901
4-(4-methyl-1,4-diazepane-1-carbonyl)-1H-pyridin-2-one
CID 103763244
(2-hydroxy-5-iodophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 103600079
(4-methyl-1,4-diazepan-1-yl)-[4-(trifluoromethylsulfonyl)phenyl]methanone
CID 136575619
4-hydroxy-3-methoxybenzoic acid;(4-hydroxy-3-methoxyphenyl)-(4-methylpiperazin-1-yl)methanone
CID 158397827
methyl 3-(4-methyl-1,4-diazepane-1-carbonyl)benzoate
CID 78884953
(3,4-dihydroxyphenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 103957511
(4-fluoro-2-hydroxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 113346238

Frequently Asked Questions

What is the IUPAC name of (3,4-dihydroxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of (3,4-dihydroxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone (CID 103956223) is (3,4-dihydroxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for (3,4-dihydroxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for (3,4-dihydroxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone is CN1CCCN(C(=O)c2ccc(O)c(O)c2)CC1.
What is the InChIKey of (3,4-dihydroxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone?
The InChIKey is YKVKPSQFEAXNGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-14-5-2-6-15(8-7-14)13(18)10-3-4-11(16)12(17)9-10/h3-4,9,16-17H,2,5-8H2,1H3.
What are the key properties of (3,4-dihydroxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone?
(3,4-dihydroxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone has a molecular weight of 250.30 g/mol, XLogP of 0.88, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dihydroxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 103956223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).