tert-butyl 4-ethyl-5-(4-methoxyphenyl)-2,3,6,7-tetrahydroazepine-1-carboxylate

C20H29NO3 — CID 156626504

IUPACtert-butyl 4-ethyl-5-(4-methoxyphenyl)-2,3,6,7-tetrahydroazepine-1-carboxylate
SMILESCCC1=C(c2ccc(OC)cc2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H29NO3/c1-6-15-11-13-21(19(22)24-20(2,3)4)14-12-18(15)16-7-9-17(23-5)10-8-16/h7-10H,6,11-14H2,1-5H3
InChIKeyDGOFLCMWNGQQOM-UHFFFAOYSA-N
MW331.46 g/mol
LogP4.89
Rot. Bonds3

About tert-butyl 4-ethyl-5-(4-methoxyphenyl)-2,3,6,7-tetrahydroazepine-1-carboxylate

tert-butyl 4-ethyl-5-(4-methoxyphenyl)-2,3,6,7-tetrahydroazepine-1-carboxylate (PubChem CID 156626504) has the molecular formula C20H29NO3 and a molecular weight of 331.46 g/mol. Its IUPAC name is tert-butyl 4-ethyl-5-(4-methoxyphenyl)-2,3,6,7-tetrahydroazepine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-ethyl-5-(4-methoxyphenyl)-2,3,6,7-tetrahydroazepine-1-carboxylate
PubChem CID156626504
Molecular FormulaC20H29NO3
Molecular Weight331.46 g/mol
Exact Mass331.21
IUPAC Nametert-butyl 4-ethyl-5-(4-methoxyphenyl)-2,3,6,7-tetrahydroazepine-1-carboxylate
SMILESCCC1=C(c2ccc(OC)cc2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H29NO3/c1-6-15-11-13-21(19(22)24-20(2,3)4)14-12-18(15)16-7-9-17(23-5)10-8-16/h7-10H,6,11-14H2,1-5H3
InChIKeyDGOFLCMWNGQQOM-UHFFFAOYSA-N
XLogP4.89
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-O-tert-butyl 5-O-[2-(4-methoxyphenyl)ethyl] 4-phenyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 71575334
tert-butyl 3-(4-methoxybenzoyl)-4-oxopiperidine-1-carboxylate
CID 139296234
tert-butyl 4-[bis(4-methoxyphenyl)methyl]piperazine-1-carboxylate
CID 171985225
tert-butyl 4-[[3-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]phenyl]methyl]piperazine-1-carboxylate
CID 171675527
tert-butyl 4-[(Z)-2-(4-methoxyphenyl)ethenyl]piperidine-1-carboxylate
CID 134385626
tert-butyl 4-(4-aminophenyl)-5-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]-2,3,6,7-tetrahydroazepine-1-carboxylate
CID 135307981
1,4-bis[2-(4-methoxyphenyl)propan-2-yl]benzene;bis(tert-butyl morpholine-4-carboxylate)
CID 170603344
tert-butyl 4-[3-(4-methoxyphenyl)prop-2-enoyl]piperazine-1-carboxylate
CID 85437217
tert-butyl 4-[2-(4-methoxyphenoxy)propanoyl]piperazine-1-carboxylate
CID 51331914
1-O-tert-butyl 4-O-ethyl 5-(4-methoxyphenyl)-2,3,6,7-tetrahydroazepine-1,4-dicarboxylate;tert-butyl 4-(hydroxymethyl)-5-(4-methoxyphenyl)-2,3,6,7-tetrahydroazepine-1-carboxylate;dotriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-pentadecayne;6-[[5-(4-methoxyphenyl)-2,3,6,7-tetrahydro-1H-azepin-4-yl]methoxy]-2,3-dihydroisoindol-1-one
CID 167672848
tert-butyl 3-(4-methoxyphenyl)-1,2,8-triazaspiro[4.5]deca-1,3-diene-8-carboxylate
CID 134950588
tert-butyl 4-[(1R)-2-amino-1-(4-methoxyphenyl)ethyl]piperazine-1-carboxylate
CID 28703897

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-ethyl-5-(4-methoxyphenyl)-2,3,6,7-tetrahydroazepine-1-carboxylate?
The IUPAC name of tert-butyl 4-ethyl-5-(4-methoxyphenyl)-2,3,6,7-tetrahydroazepine-1-carboxylate (CID 156626504) is tert-butyl 4-ethyl-5-(4-methoxyphenyl)-2,3,6,7-tetrahydroazepine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-ethyl-5-(4-methoxyphenyl)-2,3,6,7-tetrahydroazepine-1-carboxylate?
The canonical SMILES for tert-butyl 4-ethyl-5-(4-methoxyphenyl)-2,3,6,7-tetrahydroazepine-1-carboxylate is CCC1=C(c2ccc(OC)cc2)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-ethyl-5-(4-methoxyphenyl)-2,3,6,7-tetrahydroazepine-1-carboxylate?
The InChIKey is DGOFLCMWNGQQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO3/c1-6-15-11-13-21(19(22)24-20(2,3)4)14-12-18(15)16-7-9-17(23-5)10-8-16/h7-10H,6,11-14H2,1-5H3.
What are the key properties of tert-butyl 4-ethyl-5-(4-methoxyphenyl)-2,3,6,7-tetrahydroazepine-1-carboxylate?
tert-butyl 4-ethyl-5-(4-methoxyphenyl)-2,3,6,7-tetrahydroazepine-1-carboxylate has a molecular weight of 331.46 g/mol, XLogP of 4.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-ethyl-5-(4-methoxyphenyl)-2,3,6,7-tetrahydroazepine-1-carboxylate is sourced from PubChem (CID 156626504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).