tert-butyl N-[4-(2,6-dichloro-4-methoxy-3-pyridinyl)butan-2-yl]carbamate;4-(2,6-dichloro-4-methoxy-3-pyridinyl)butan-2-amine;hydrochloride

C25H37Cl5N4O4 — CID 159513152

IUPACtert-butyl N-[4-(2,6-dichloro-4-methoxy-3-pyridinyl)butan-2-yl]carbamate;4-(2,6-dichloro-4-methoxy-3-pyridinyl)butan-2-amine;hydrochloride
SMILESCOc1cc(Cl)nc(Cl)c1CCC(C)N.COc1cc(Cl)nc(Cl)c1CCC(C)NC(=O)OC(C)(C)C.Cl
InChIInChI=1S/C15H22Cl2N2O3.C10H14Cl2N2O.ClH/c1-9(18-14(20)22-15(2,3)4)6-7-10-11(21-5)8-12(16)19-13(10)17;1-6(13)3-4-7-8(15-2)5-9(11)14-10(7)12;/h8-9H,6-7H2,1-5H3,(H,18,20);5-6H,3-4,13H2,1-2H3;1H
InChIKeyBMRYLXDNGKMWHE-UHFFFAOYSA-N
MW634.86 g/mol
LogP7.34
Rot. Bonds9

About tert-butyl N-[4-(2,6-dichloro-4-methoxy-3-pyridinyl)butan-2-yl]carbamate;4-(2,6-dichloro-4-methoxy-3-pyridinyl)butan-2-amine;hydrochloride

tert-butyl N-[4-(2,6-dichloro-4-methoxy-3-pyridinyl)butan-2-yl]carbamate;4-(2,6-dichloro-4-methoxy-3-pyridinyl)butan-2-amine;hydrochloride (PubChem CID 159513152) has the molecular formula C25H37Cl5N4O4 and a molecular weight of 634.86 g/mol. Its IUPAC name is tert-butyl N-[4-(2,6-dichloro-4-methoxy-3-pyridinyl)butan-2-yl]carbamate;4-(2,6-dichloro-4-methoxy-3-pyridinyl)butan-2-amine;hydrochloride.

Molecular Properties

Compound Nametert-butyl N-[4-(2,6-dichloro-4-methoxy-3-pyridinyl)butan-2-yl]carbamate;4-(2,6-dichloro-4-methoxy-3-pyridinyl)butan-2-amine;hydrochloride
PubChem CID159513152
Molecular FormulaC25H37Cl5N4O4
Molecular Weight634.86 g/mol
Exact Mass632.13
IUPAC Nametert-butyl N-[4-(2,6-dichloro-4-methoxy-3-pyridinyl)butan-2-yl]carbamate;4-(2,6-dichloro-4-methoxy-3-pyridinyl)butan-2-amine;hydrochloride
SMILESCOc1cc(Cl)nc(Cl)c1CCC(C)N.COc1cc(Cl)nc(Cl)c1CCC(C)NC(=O)OC(C)(C)C.Cl
InChIInChI=1S/C15H22Cl2N2O3.C10H14Cl2N2O.ClH/c1-9(18-14(20)22-15(2,3)4)6-7-10-11(21-5)8-12(16)19-13(10)17;1-6(13)3-4-7-8(15-2)5-9(11)14-10(7)12;/h8-9H,6-7H2,1-5H3,(H,18,20);5-6H,3-4,13H2,1-2H3;1H
InChIKeyBMRYLXDNGKMWHE-UHFFFAOYSA-N
XLogP7.34
TPSA108.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.86
LogP ≤ 57.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl N-[4-(2,6-dichloro-4-methoxy-3-pyridinyl)butan-2-yl]carbamate;4-(2,6-dichloro-4-methoxy-3-pyridinyl)butan-2-amine;hydrochloride with MolForge

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Related Compounds

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CID 158406200
methyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzoate
CID 122389859
tert-butyl N-[1-[(4-hydroxy-3-methoxyphenyl)methylamino]propan-2-yl]carbamate
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tert-butyl N-[5-(2-methoxy-4-methylphenyl)-5-oxopentan-2-yl]carbamate
CID 166775930
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CID 169243272
methyl 2-(3,4-dichlorophenyl)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetate
CID 169115979
tert-butyl N-[1-[(2-chloro-3-methyl-4-pyridinyl)oxy]propan-2-yl]carbamate
CID 167472228
tert-butyl N-[(2R)-7-aminoheptan-2-yl]carbamate;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(2,6-dichloro-4-methoxy-3-pyridinyl)butan-2-yl]carbamate;4-(2,6-dichloro-4-methoxy-3-pyridinyl)butan-2-amine;hydrochloride?
The IUPAC name of tert-butyl N-[4-(2,6-dichloro-4-methoxy-3-pyridinyl)butan-2-yl]carbamate;4-(2,6-dichloro-4-methoxy-3-pyridinyl)butan-2-amine;hydrochloride (CID 159513152) is tert-butyl N-[4-(2,6-dichloro-4-methoxy-3-pyridinyl)butan-2-yl]carbamate;4-(2,6-dichloro-4-methoxy-3-pyridinyl)butan-2-amine;hydrochloride.
What is the SMILES notation for tert-butyl N-[4-(2,6-dichloro-4-methoxy-3-pyridinyl)butan-2-yl]carbamate;4-(2,6-dichloro-4-methoxy-3-pyridinyl)butan-2-amine;hydrochloride?
The canonical SMILES for tert-butyl N-[4-(2,6-dichloro-4-methoxy-3-pyridinyl)butan-2-yl]carbamate;4-(2,6-dichloro-4-methoxy-3-pyridinyl)butan-2-amine;hydrochloride is COc1cc(Cl)nc(Cl)c1CCC(C)N.COc1cc(Cl)nc(Cl)c1CCC(C)NC(=O)OC(C)(C)C.Cl.
What is the InChIKey of tert-butyl N-[4-(2,6-dichloro-4-methoxy-3-pyridinyl)butan-2-yl]carbamate;4-(2,6-dichloro-4-methoxy-3-pyridinyl)butan-2-amine;hydrochloride?
The InChIKey is BMRYLXDNGKMWHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22Cl2N2O3.C10H14Cl2N2O.ClH/c1-9(18-14(20)22-15(2,3)4)6-7-10-11(21-5)8-12(16)19-13(10)17;1-6(13)3-4-7-8(15-2)5-9(11)14-10(7)12;/h8-9H,6-7H2,1-5H3,(H,18,20);5-6H,3-4,13H2,1-2H3;1H.
What are the key properties of tert-butyl N-[4-(2,6-dichloro-4-methoxy-3-pyridinyl)butan-2-yl]carbamate;4-(2,6-dichloro-4-methoxy-3-pyridinyl)butan-2-amine;hydrochloride?
tert-butyl N-[4-(2,6-dichloro-4-methoxy-3-pyridinyl)butan-2-yl]carbamate;4-(2,6-dichloro-4-methoxy-3-pyridinyl)butan-2-amine;hydrochloride has a molecular weight of 634.86 g/mol, XLogP of 7.34, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(2,6-dichloro-4-methoxy-3-pyridinyl)butan-2-yl]carbamate;4-(2,6-dichloro-4-methoxy-3-pyridinyl)butan-2-amine;hydrochloride is sourced from PubChem (CID 159513152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).