(4-methoxyphenyl) 4-methyl-1,4-diazepane-1-carboxylate

C14H20N2O3 — CID 89421681

IUPAC(4-methoxyphenyl) 4-methyl-1,4-diazepane-1-carboxylate
SMILESCOc1ccc(OC(=O)N2CCCN(C)CC2)cc1
InChIInChI=1S/C14H20N2O3/c1-15-8-3-9-16(11-10-15)14(17)19-13-6-4-12(18-2)5-7-13/h4-7H,3,8-11H2,1-2H3
InChIKeyWUHVFKQHEMFRQA-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.83
Rot. Bonds2

About (4-methoxyphenyl) 4-methyl-1,4-diazepane-1-carboxylate

(4-methoxyphenyl) 4-methyl-1,4-diazepane-1-carboxylate (PubChem CID 89421681) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is (4-methoxyphenyl) 4-methyl-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl) 4-methyl-1,4-diazepane-1-carboxylate
PubChem CID89421681
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name(4-methoxyphenyl) 4-methyl-1,4-diazepane-1-carboxylate
SMILESCOc1ccc(OC(=O)N2CCCN(C)CC2)cc1
InChIInChI=1S/C14H20N2O3/c1-15-8-3-9-16(11-10-15)14(17)19-13-6-4-12(18-2)5-7-13/h4-7H,3,8-11H2,1-2H3
InChIKeyWUHVFKQHEMFRQA-UHFFFAOYSA-N
XLogP1.83
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

phenyl 4-methyl-1,4-diazepane-1-carboxylate
CID 60637805
(4-methoxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 6467901
(2-amino-5-methoxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 54878519
2-(2,4-dimethoxyphenyl)-1-(4-methyl-1,4-diazepan-1-yl)ethanone
CID 39948329
(4-methoxyphenyl) 3-oxopyrrolidine-1-carboxylate
CID 116819399
[1-ethyl-4-(4-methoxyphenyl)pyrrol-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 53147777
(3-methylphenyl) 4-methylpiperazine-1-carboxylate
CID 127542806
2-(4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)ethanone;hydrochloride
CID 17387901
(4-fluorophenyl) piperidine-1-carboxylate
CID 895621
3-(4-methoxyphenyl)-N-[2-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]propanamide
CID 60562474
(4-phenoxyphenyl) pyrrolidine-1-carboxylate
CID 54080617
1,5-bis(4-methoxyphenyl)-4-(4-methyl-1,4-diazepane-1-carbonyl)pyrrolidin-2-one
CID 71305184

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) 4-methyl-1,4-diazepane-1-carboxylate?
The IUPAC name of (4-methoxyphenyl) 4-methyl-1,4-diazepane-1-carboxylate (CID 89421681) is (4-methoxyphenyl) 4-methyl-1,4-diazepane-1-carboxylate.
What is the SMILES notation for (4-methoxyphenyl) 4-methyl-1,4-diazepane-1-carboxylate?
The canonical SMILES for (4-methoxyphenyl) 4-methyl-1,4-diazepane-1-carboxylate is COc1ccc(OC(=O)N2CCCN(C)CC2)cc1.
What is the InChIKey of (4-methoxyphenyl) 4-methyl-1,4-diazepane-1-carboxylate?
The InChIKey is WUHVFKQHEMFRQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-15-8-3-9-16(11-10-15)14(17)19-13-6-4-12(18-2)5-7-13/h4-7H,3,8-11H2,1-2H3.
What are the key properties of (4-methoxyphenyl) 4-methyl-1,4-diazepane-1-carboxylate?
(4-methoxyphenyl) 4-methyl-1,4-diazepane-1-carboxylate has a molecular weight of 264.32 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) 4-methyl-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 89421681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).