tert-butyl N-(6-aminohexyl)carbamate;tert-butyl N-[6-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]hexyl]carbamate;hydrochloride

C33H54Cl2FN5O6 — CID 70210611

IUPACtert-butyl N-(6-aminohexyl)carbamate;tert-butyl N-[6-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]hexyl]carbamate;hydrochloride
SMILESCC(C)(C)OC(=O)NCCCCCCN.Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NCCCCCCNC(=O)OC(C)(C)C.Cl
InChIInChI=1S/C22H29ClFN3O4.C11H24N2O2.ClH/c1-14-17(19(27-31-14)18-15(23)10-9-11-16(18)24)20(28)25-12-7-5-6-8-13-26-21(29)30-22(2,3)4;1-11(2,3)15-10(14)13-9-7-5-4-6-8-12;/h9-11H,5-8,12-13H2,1-4H3,(H,25,28)(H,26,29);4-9,12H2,1-3H3,(H,13,14);1H
InChIKeyNQDOYTFDBJDBCH-UHFFFAOYSA-N
MW706.73 g/mol
LogP7.71
Rot. Bonds15

About tert-butyl N-(6-aminohexyl)carbamate;tert-butyl N-[6-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]hexyl]carbamate;hydrochloride

tert-butyl N-(6-aminohexyl)carbamate;tert-butyl N-[6-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]hexyl]carbamate;hydrochloride (PubChem CID 70210611) has the molecular formula C33H54Cl2FN5O6 and a molecular weight of 706.73 g/mol. Its IUPAC name is tert-butyl N-(6-aminohexyl)carbamate;tert-butyl N-[6-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]hexyl]carbamate;hydrochloride.

Molecular Properties

Compound Nametert-butyl N-(6-aminohexyl)carbamate;tert-butyl N-[6-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]hexyl]carbamate;hydrochloride
PubChem CID70210611
Molecular FormulaC33H54Cl2FN5O6
Molecular Weight706.73 g/mol
Exact Mass705.34
IUPAC Nametert-butyl N-(6-aminohexyl)carbamate;tert-butyl N-[6-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]hexyl]carbamate;hydrochloride
SMILESCC(C)(C)OC(=O)NCCCCCCN.Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NCCCCCCNC(=O)OC(C)(C)C.Cl
InChIInChI=1S/C22H29ClFN3O4.C11H24N2O2.ClH/c1-14-17(19(27-31-14)18-15(23)10-9-11-16(18)24)20(28)25-12-7-5-6-8-13-26-21(29)30-22(2,3)4;1-11(2,3)15-10(14)13-9-7-5-4-6-8-12;/h9-11H,5-8,12-13H2,1-4H3,(H,25,28)(H,26,29);4-9,12H2,1-3H3,(H,13,14);1H
InChIKeyNQDOYTFDBJDBCH-UHFFFAOYSA-N
XLogP7.71
TPSA157.81 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.73
LogP ≤ 57.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(2,6-dichlorophenyl)-N-hexyl-5-methyl-1,2-oxazole-4-carboxamide
CID 3360708
7-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-2-methylheptanoic acid
CID 70157795
3-(2-chloro-6-fluorophenyl)-5-methyl-N-prop-2-ynyl-1,2-oxazole-4-carboxamide
CID 5122625
N-(2-acetamidoethyl)-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 35052691
N-(3-amino-2-methylpropyl)-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 119996847
3-(2-chloro-6-fluorophenyl)-N-methoxy-5-methyl-1,2-oxazole-4-carboxamide
CID 51279290
3-(2-chloro-6-fluorophenyl)-5-methyl-N-(3-pyrazol-1-ylpropyl)-1,2-oxazole-4-carboxamide
CID 37392691
N-[(2S)-1-aminopropan-2-yl]-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide;hydrochloride
CID 120506272
3-(2-chloro-6-fluorophenyl)-N-[(4-chlorophenyl)methyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 986975
3-(2-chloro-6-fluorophenyl)-N-[(2-chlorophenyl)methyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 9209694
[2-(3-methoxypropylamino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 8762863
1-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3-pentylthiourea
CID 9187610

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(6-aminohexyl)carbamate;tert-butyl N-[6-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]hexyl]carbamate;hydrochloride?
The IUPAC name of tert-butyl N-(6-aminohexyl)carbamate;tert-butyl N-[6-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]hexyl]carbamate;hydrochloride (CID 70210611) is tert-butyl N-(6-aminohexyl)carbamate;tert-butyl N-[6-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]hexyl]carbamate;hydrochloride.
What is the SMILES notation for tert-butyl N-(6-aminohexyl)carbamate;tert-butyl N-[6-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]hexyl]carbamate;hydrochloride?
The canonical SMILES for tert-butyl N-(6-aminohexyl)carbamate;tert-butyl N-[6-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]hexyl]carbamate;hydrochloride is CC(C)(C)OC(=O)NCCCCCCN.Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NCCCCCCNC(=O)OC(C)(C)C.Cl.
What is the InChIKey of tert-butyl N-(6-aminohexyl)carbamate;tert-butyl N-[6-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]hexyl]carbamate;hydrochloride?
The InChIKey is NQDOYTFDBJDBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClFN3O4.C11H24N2O2.ClH/c1-14-17(19(27-31-14)18-15(23)10-9-11-16(18)24)20(28)25-12-7-5-6-8-13-26-21(29)30-22(2,3)4;1-11(2,3)15-10(14)13-9-7-5-4-6-8-12;/h9-11H,5-8,12-13H2,1-4H3,(H,25,28)(H,26,29);4-9,12H2,1-3H3,(H,13,14);1H.
What are the key properties of tert-butyl N-(6-aminohexyl)carbamate;tert-butyl N-[6-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]hexyl]carbamate;hydrochloride?
tert-butyl N-(6-aminohexyl)carbamate;tert-butyl N-[6-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]hexyl]carbamate;hydrochloride has a molecular weight of 706.73 g/mol, XLogP of 7.71, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(6-aminohexyl)carbamate;tert-butyl N-[6-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]hexyl]carbamate;hydrochloride is sourced from PubChem (CID 70210611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).