tert-butyl 4-(2-methoxyphenyl)-1,4-diazepane-1-carboxylate;1-(2-methoxyphenyl)-1,4-diazepane

C29H44N4O4 — CID 161383472

IUPACtert-butyl 4-(2-methoxyphenyl)-1,4-diazepane-1-carboxylate;1-(2-methoxyphenyl)-1,4-diazepane
SMILESCOc1ccccc1N1CCCN(C(=O)OC(C)(C)C)CC1.COc1ccccc1N1CCCNCC1
InChIInChI=1S/C17H26N2O3.C12H18N2O/c1-17(2,3)22-16(20)19-11-7-10-18(12-13-19)14-8-5-6-9-15(14)21-4;1-15-12-6-3-2-5-11(12)14-9-4-7-13-8-10-14/h5-6,8-9H,7,10-13H2,1-4H3;2-3,5-6,13H,4,7-10H2,1H3
InChIKeyVSAJDFKENGWCIA-UHFFFAOYSA-N
MW512.70 g/mol
LogP4.64
Rot. Bonds4

About tert-butyl 4-(2-methoxyphenyl)-1,4-diazepane-1-carboxylate;1-(2-methoxyphenyl)-1,4-diazepane

tert-butyl 4-(2-methoxyphenyl)-1,4-diazepane-1-carboxylate;1-(2-methoxyphenyl)-1,4-diazepane (PubChem CID 161383472) has the molecular formula C29H44N4O4 and a molecular weight of 512.70 g/mol. Its IUPAC name is tert-butyl 4-(2-methoxyphenyl)-1,4-diazepane-1-carboxylate;1-(2-methoxyphenyl)-1,4-diazepane.

Molecular Properties

Compound Nametert-butyl 4-(2-methoxyphenyl)-1,4-diazepane-1-carboxylate;1-(2-methoxyphenyl)-1,4-diazepane
PubChem CID161383472
Molecular FormulaC29H44N4O4
Molecular Weight512.70 g/mol
Exact Mass512.34
IUPAC Nametert-butyl 4-(2-methoxyphenyl)-1,4-diazepane-1-carboxylate;1-(2-methoxyphenyl)-1,4-diazepane
SMILESCOc1ccccc1N1CCCN(C(=O)OC(C)(C)C)CC1.COc1ccccc1N1CCCNCC1
InChIInChI=1S/C17H26N2O3.C12H18N2O/c1-17(2,3)22-16(20)19-11-7-10-18(12-13-19)14-8-5-6-9-15(14)21-4;1-15-12-6-3-2-5-11(12)14-9-4-7-13-8-10-14/h5-6,8-9H,7,10-13H2,1-4H3;2-3,5-6,13H,4,7-10H2,1H3
InChIKeyVSAJDFKENGWCIA-UHFFFAOYSA-N
XLogP4.64
TPSA66.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.70
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-bromo-2-methoxybenzene;tert-butyl 4-(2-methoxyphenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methane;methanol;1-(2-methoxyphenyl)piperazine;dihydrochloride
CID 159340031
tert-butyl 4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]piperidine-1-carboxylate
CID 9034002
tert-butyl 4-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxylate;1-[3-(trifluoromethyl)phenyl]-1,4-diazepane
CID 159737493
tert-butyl 4-[5-(2-methoxyphenyl)-1H-pyrazol-4-yl]-1,4-diazepane-1-carboxylate
CID 142601347
tert-butyl 4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepane-1-carboxylate;8-(1,4-diazepan-1-yl)-6-propan-2-ylquinoline;methane;hydrochloride
CID 160801055
4-bromo-1-chloro-2-methoxybenzene;tert-butyl 4-(4-chloro-3-methoxyphenyl)-1,4-diazepane-1-carboxylate;tert-butyl 1,4-diazepane-1-carboxylate;methane
CID 157326676
tert-butyl (3S)-3-(2-piperazin-1-ylphenoxy)pyrrolidine-1-carboxylate
CID 69417508
tert-butyl (3R)-3-(2-piperazin-1-ylphenoxy)pyrrolidine-1-carboxylate
CID 69417826
acetaldehyde;1-(2-methoxyphenyl)piperazine
CID 157082158
methane;2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenoxy]acetic acid;N-methylsulfonyl-2-(2-piperazin-1-ylphenoxy)acetamide
CID 158528785
[4-(2-methoxyphenyl)piperazin-1-yl]-(4-methoxypiperidin-4-yl)methanone;dihydrochloride
CID 119826585
tert-butyl 11,12-dioxo-1,4,7,10-tetrazabicyclo[8.2.2]tetradecane-4-carboxylate
CID 16748158

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-methoxyphenyl)-1,4-diazepane-1-carboxylate;1-(2-methoxyphenyl)-1,4-diazepane?
The IUPAC name of tert-butyl 4-(2-methoxyphenyl)-1,4-diazepane-1-carboxylate;1-(2-methoxyphenyl)-1,4-diazepane (CID 161383472) is tert-butyl 4-(2-methoxyphenyl)-1,4-diazepane-1-carboxylate;1-(2-methoxyphenyl)-1,4-diazepane.
What is the SMILES notation for tert-butyl 4-(2-methoxyphenyl)-1,4-diazepane-1-carboxylate;1-(2-methoxyphenyl)-1,4-diazepane?
The canonical SMILES for tert-butyl 4-(2-methoxyphenyl)-1,4-diazepane-1-carboxylate;1-(2-methoxyphenyl)-1,4-diazepane is COc1ccccc1N1CCCN(C(=O)OC(C)(C)C)CC1.COc1ccccc1N1CCCNCC1.
What is the InChIKey of tert-butyl 4-(2-methoxyphenyl)-1,4-diazepane-1-carboxylate;1-(2-methoxyphenyl)-1,4-diazepane?
The InChIKey is VSAJDFKENGWCIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3.C12H18N2O/c1-17(2,3)22-16(20)19-11-7-10-18(12-13-19)14-8-5-6-9-15(14)21-4;1-15-12-6-3-2-5-11(12)14-9-4-7-13-8-10-14/h5-6,8-9H,7,10-13H2,1-4H3;2-3,5-6,13H,4,7-10H2,1H3.
What are the key properties of tert-butyl 4-(2-methoxyphenyl)-1,4-diazepane-1-carboxylate;1-(2-methoxyphenyl)-1,4-diazepane?
tert-butyl 4-(2-methoxyphenyl)-1,4-diazepane-1-carboxylate;1-(2-methoxyphenyl)-1,4-diazepane has a molecular weight of 512.70 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-methoxyphenyl)-1,4-diazepane-1-carboxylate;1-(2-methoxyphenyl)-1,4-diazepane is sourced from PubChem (CID 161383472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).