tert-butyl 4-[2-(4-methoxyphenyl)ethyl]-1,4-diazepane-1-carboxylate

C19H30N2O3 — CID 78903599

IUPACtert-butyl 4-[2-(4-methoxyphenyl)ethyl]-1,4-diazepane-1-carboxylate
SMILESCOc1ccc(CCN2CCCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C19H30N2O3/c1-19(2,3)24-18(22)21-12-5-11-20(14-15-21)13-10-16-6-8-17(23-4)9-7-16/h6-9H,5,10-15H2,1-4H3
InChIKeyNYINWOZRYFZCLI-UHFFFAOYSA-N
MW334.46 g/mol
LogP3.18
Rot. Bonds4

About tert-butyl 4-[2-(4-methoxyphenyl)ethyl]-1,4-diazepane-1-carboxylate

tert-butyl 4-[2-(4-methoxyphenyl)ethyl]-1,4-diazepane-1-carboxylate (PubChem CID 78903599) has the molecular formula C19H30N2O3 and a molecular weight of 334.46 g/mol. Its IUPAC name is tert-butyl 4-[2-(4-methoxyphenyl)ethyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(4-methoxyphenyl)ethyl]-1,4-diazepane-1-carboxylate
PubChem CID78903599
Molecular FormulaC19H30N2O3
Molecular Weight334.46 g/mol
Exact Mass334.23
IUPAC Nametert-butyl 4-[2-(4-methoxyphenyl)ethyl]-1,4-diazepane-1-carboxylate
SMILESCOc1ccc(CCN2CCCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C19H30N2O3/c1-19(2,3)24-18(22)21-12-5-11-20(14-15-21)13-10-16-6-8-17(23-4)9-7-16/h6-9H,5,10-15H2,1-4H3
InChIKeyNYINWOZRYFZCLI-UHFFFAOYSA-N
XLogP3.18
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[2-(4-pyrrolidin-1-ylphenyl)ethyl]piperazine-1-carboxylate
CID 168514165
tert-butyl 4-[2-(2-bromo-5-methoxyphenyl)ethyl]piperazine-1-carboxylate
CID 171934532
tert-butyl 4-(2-pyridin-4-ylethyl)piperazine-1-carboxylate
CID 22321631
tert-butyl 4-(2-bromoethyl)-1,4-diazepane-1-carboxylate
CID 114293385
tert-butyl 4-[(4-aminophenyl)methyl]-1,4-diazepane-1-carboxylate
CID 104933433
tert-butyl 4-[[4-(aminomethyl)phenyl]methyl]-1,4-diazepane-1-carboxylate
CID 104933517
tert-butyl 4-benzyl-1,4-diazepane-1-carboxylate;ethane
CID 170594815
tert-butyl 4-[3-[(4-methoxybenzoyl)amino]propyl]piperazine-1-carboxylate
CID 47038372
tert-butyl 4-[2-[4-(hydroxymethyl)phenoxy]ethyl]piperazine-1-carboxylate
CID 164578198
(1-hydroxycyclopentyl)-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]methanone
CID 110908412
tert-butyl 4-[2-(3-bromo-4-chlorophenyl)ethyl]piperazine-1-carboxylate
CID 135387519
tert-butyl 4-[2-[4-(1,2,2-tricyanoethenylamino)phenyl]ethyl]piperazine-1-carboxylate
CID 168608847

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(4-methoxyphenyl)ethyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(4-methoxyphenyl)ethyl]-1,4-diazepane-1-carboxylate (CID 78903599) is tert-butyl 4-[2-(4-methoxyphenyl)ethyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(4-methoxyphenyl)ethyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(4-methoxyphenyl)ethyl]-1,4-diazepane-1-carboxylate is COc1ccc(CCN2CCCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-[2-(4-methoxyphenyl)ethyl]-1,4-diazepane-1-carboxylate?
The InChIKey is NYINWOZRYFZCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O3/c1-19(2,3)24-18(22)21-12-5-11-20(14-15-21)13-10-16-6-8-17(23-4)9-7-16/h6-9H,5,10-15H2,1-4H3.
What are the key properties of tert-butyl 4-[2-(4-methoxyphenyl)ethyl]-1,4-diazepane-1-carboxylate?
tert-butyl 4-[2-(4-methoxyphenyl)ethyl]-1,4-diazepane-1-carboxylate has a molecular weight of 334.46 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(4-methoxyphenyl)ethyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 78903599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).