1-O-tert-butyl 6-O-ethyl 5-(1-phenylethylamino)-2,3,4,7-tetrahydroazepine-1,6-dicarboxylate

C22H32N2O4 — CID 142867149

IUPAC1-O-tert-butyl 6-O-ethyl 5-(1-phenylethylamino)-2,3,4,7-tetrahydroazepine-1,6-dicarboxylate
SMILESCCOC(=O)C1=C(NC(C)c2ccccc2)CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H32N2O4/c1-6-27-20(25)18-15-24(21(26)28-22(3,4)5)14-10-13-19(18)23-16(2)17-11-8-7-9-12-17/h7-9,11-12,16,23H,6,10,13-15H2,1-5H3
InChIKeyOJZNZFDCBOTHPF-UHFFFAOYSA-N
MW388.51 g/mol
LogP4.19
Rot. Bonds5

About 1-O-tert-butyl 6-O-ethyl 5-(1-phenylethylamino)-2,3,4,7-tetrahydroazepine-1,6-dicarboxylate

1-O-tert-butyl 6-O-ethyl 5-(1-phenylethylamino)-2,3,4,7-tetrahydroazepine-1,6-dicarboxylate (PubChem CID 142867149) has the molecular formula C22H32N2O4 and a molecular weight of 388.51 g/mol. Its IUPAC name is 1-O-tert-butyl 6-O-ethyl 5-(1-phenylethylamino)-2,3,4,7-tetrahydroazepine-1,6-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 6-O-ethyl 5-(1-phenylethylamino)-2,3,4,7-tetrahydroazepine-1,6-dicarboxylate
PubChem CID142867149
Molecular FormulaC22H32N2O4
Molecular Weight388.51 g/mol
Exact Mass388.24
IUPAC Name1-O-tert-butyl 6-O-ethyl 5-(1-phenylethylamino)-2,3,4,7-tetrahydroazepine-1,6-dicarboxylate
SMILESCCOC(=O)C1=C(NC(C)c2ccccc2)CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H32N2O4/c1-6-27-20(25)18-15-24(21(26)28-22(3,4)5)14-10-13-19(18)23-16(2)17-11-8-7-9-12-17/h7-9,11-12,16,23H,6,10,13-15H2,1-5H3
InChIKeyOJZNZFDCBOTHPF-UHFFFAOYSA-N
XLogP4.19
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-O-tert-butyl 6-O-ethyl 5-(1-phenylethylamino)-2,3,4,7-tetrahydroazepine-1,6-dicarboxylate with MolForge

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Related Compounds

1-O-tert-butyl 5-O-ethyl 4-[[(1R)-1-phenylethyl]amino]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 10872460
ethyl 1-methyl-4-(1-phenylethylamino)-3,6-dihydro-2H-pyridine-5-carboxylate
CID 6422014
4-ethoxycarbonyl-5-(1-phenylethylamino)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 142793713
1-O-tert-butyl 5-O-ethyl 4-[[4-(trifluoromethyl)phenyl]methylamino]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 118978304
1-O-tert-butyl 5-O-ethyl 4-[(4-chloro-2-methylphenyl)methylamino]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 70918383
1-O-tert-butyl 4-O-ethyl 5-amino-3,6-dihydro-2H-pyridine-1,4-dicarboxylate
CID 54757010
tert-butyl (3R)-3-(1-phenylethylamino)piperidine-1-carboxylate
CID 174899378
5-O-tert-butyl 3-O-ethyl 2-methyl-1-phenyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-3,5-dicarboxylate
CID 25116883
1-O-tert-butyl 5-O-ethyl 4-(3-phenylmethoxyphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 67329648
tert-butyl 3-methyl-3-[[[(1R)-1-phenylethyl]amino]methyl]piperidine-1-carboxylate
CID 134364509
tert-butyl 6-[(2-hydroxy-1-phenylethyl)amino]-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398140
1-O-tert-butyl 4-O-ethyl 5-(3-aminophenyl)-3,6-dihydro-2H-pyridine-1,4-dicarboxylate
CID 176684654

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 6-O-ethyl 5-(1-phenylethylamino)-2,3,4,7-tetrahydroazepine-1,6-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 6-O-ethyl 5-(1-phenylethylamino)-2,3,4,7-tetrahydroazepine-1,6-dicarboxylate (CID 142867149) is 1-O-tert-butyl 6-O-ethyl 5-(1-phenylethylamino)-2,3,4,7-tetrahydroazepine-1,6-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 6-O-ethyl 5-(1-phenylethylamino)-2,3,4,7-tetrahydroazepine-1,6-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 6-O-ethyl 5-(1-phenylethylamino)-2,3,4,7-tetrahydroazepine-1,6-dicarboxylate is CCOC(=O)C1=C(NC(C)c2ccccc2)CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 1-O-tert-butyl 6-O-ethyl 5-(1-phenylethylamino)-2,3,4,7-tetrahydroazepine-1,6-dicarboxylate?
The InChIKey is OJZNZFDCBOTHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O4/c1-6-27-20(25)18-15-24(21(26)28-22(3,4)5)14-10-13-19(18)23-16(2)17-11-8-7-9-12-17/h7-9,11-12,16,23H,6,10,13-15H2,1-5H3.
What are the key properties of 1-O-tert-butyl 6-O-ethyl 5-(1-phenylethylamino)-2,3,4,7-tetrahydroazepine-1,6-dicarboxylate?
1-O-tert-butyl 6-O-ethyl 5-(1-phenylethylamino)-2,3,4,7-tetrahydroazepine-1,6-dicarboxylate has a molecular weight of 388.51 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 6-O-ethyl 5-(1-phenylethylamino)-2,3,4,7-tetrahydroazepine-1,6-dicarboxylate is sourced from PubChem (CID 142867149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).