tert-butyl 7-(2-hydroxyethylamino)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate

C17H26N2O3 — CID 18943683

IUPACtert-butyl 7-(2-hydroxyethylamino)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ccc(NCCO)cc2CC1
InChIInChI=1S/C17H26N2O3/c1-17(2,3)22-16(21)19-9-6-13-4-5-15(18-8-11-20)12-14(13)7-10-19/h4-5,12,18,20H,6-11H2,1-3H3
InChIKeyNOZMKFBNDGZNIJ-UHFFFAOYSA-N
MW306.41 g/mol
LogP2.43
Rot. Bonds3

About tert-butyl 7-(2-hydroxyethylamino)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate

tert-butyl 7-(2-hydroxyethylamino)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate (PubChem CID 18943683) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is tert-butyl 7-(2-hydroxyethylamino)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(2-hydroxyethylamino)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
PubChem CID18943683
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Nametert-butyl 7-(2-hydroxyethylamino)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ccc(NCCO)cc2CC1
InChIInChI=1S/C17H26N2O3/c1-17(2,3)22-16(21)19-9-6-13-4-5-15(18-8-11-20)12-14(13)7-10-19/h4-5,12,18,20H,6-11H2,1-3H3
InChIKeyNOZMKFBNDGZNIJ-UHFFFAOYSA-N
XLogP2.43
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 7-(cyclopropylmethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 103773145
3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylic acid
CID 19381592
tert-butyl 7-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 168559029
tert-butyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 11402789
tert-butyl 7-acetyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 18173273
tert-butyl 7-[(4-methylphenyl)sulfonylamino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 169371783
tert-butyl 7-formyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 58277799
tert-butyl 7-[(4-chloro-2-fluorophenyl)methylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 167431994
tert-butyl 4-[4-(2-hydroxyethylamino)phenyl]sulfonylpiperidine-1-carboxylate
CID 139989183
tert-butyl 7-(4-acetamido-2-fluorophenoxy)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 57440311
tert-butyl 7-(pentan-2-ylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 107249287
tert-butyl 7-isocyanato-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 169354113

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(2-hydroxyethylamino)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The IUPAC name of tert-butyl 7-(2-hydroxyethylamino)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate (CID 18943683) is tert-butyl 7-(2-hydroxyethylamino)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate.
What is the SMILES notation for tert-butyl 7-(2-hydroxyethylamino)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The canonical SMILES for tert-butyl 7-(2-hydroxyethylamino)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate is CC(C)(C)OC(=O)N1CCc2ccc(NCCO)cc2CC1.
What is the InChIKey of tert-butyl 7-(2-hydroxyethylamino)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The InChIKey is NOZMKFBNDGZNIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-17(2,3)22-16(21)19-9-6-13-4-5-15(18-8-11-20)12-14(13)7-10-19/h4-5,12,18,20H,6-11H2,1-3H3.
What are the key properties of tert-butyl 7-(2-hydroxyethylamino)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
tert-butyl 7-(2-hydroxyethylamino)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate has a molecular weight of 306.41 g/mol, XLogP of 2.43, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(2-hydroxyethylamino)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate is sourced from PubChem (CID 18943683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).