tert-butyl N-methyl-N-[2-(methylamino)pentyl]carbamate;ethane;1-(4-indazol-2-ylphenyl)-2-methylprop-2-en-1-imine

C31H47N5O2 — CID 145120052

IUPACtert-butyl N-methyl-N-[2-(methylamino)pentyl]carbamate;ethane;1-(4-indazol-2-ylphenyl)-2-methylprop-2-en-1-imine
SMILESCC.CCCC(CN(C)C(=O)OC(C)(C)C)NC.[H]/N=C(\C(=C)C)c1ccc(-n2cc3ccccc3n2)cc1
InChIInChI=1S/C17H15N3.C12H26N2O2.C2H6/c1-12(2)17(18)13-7-9-15(10-8-13)20-11-14-5-3-4-6-16(14)19-20;1-7-8-10(13-5)9-14(6)11(15)16-12(2,3)4;1-2/h3-11,18H,1H2,2H3;10,13H,7-9H2,1-6H3;1-2H3/b18-17+;;
InChIKeyBBFZKFDCRDZYQP-QIKYXUGXSA-N
MW521.75 g/mol
LogP7.24
Rot. Bonds8

About tert-butyl N-methyl-N-[2-(methylamino)pentyl]carbamate;ethane;1-(4-indazol-2-ylphenyl)-2-methylprop-2-en-1-imine

tert-butyl N-methyl-N-[2-(methylamino)pentyl]carbamate;ethane;1-(4-indazol-2-ylphenyl)-2-methylprop-2-en-1-imine (PubChem CID 145120052) has the molecular formula C31H47N5O2 and a molecular weight of 521.75 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[2-(methylamino)pentyl]carbamate;ethane;1-(4-indazol-2-ylphenyl)-2-methylprop-2-en-1-imine.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[2-(methylamino)pentyl]carbamate;ethane;1-(4-indazol-2-ylphenyl)-2-methylprop-2-en-1-imine
PubChem CID145120052
Molecular FormulaC31H47N5O2
Molecular Weight521.75 g/mol
Exact Mass521.37
IUPAC Nametert-butyl N-methyl-N-[2-(methylamino)pentyl]carbamate;ethane;1-(4-indazol-2-ylphenyl)-2-methylprop-2-en-1-imine
SMILESCC.CCCC(CN(C)C(=O)OC(C)(C)C)NC.[H]/N=C(\C(=C)C)c1ccc(-n2cc3ccccc3n2)cc1
InChIInChI=1S/C17H15N3.C12H26N2O2.C2H6/c1-12(2)17(18)13-7-9-15(10-8-13)20-11-14-5-3-4-6-16(14)19-20;1-7-8-10(13-5)9-14(6)11(15)16-12(2,3)4;1-2/h3-11,18H,1H2,2H3;10,13H,7-9H2,1-6H3;1-2H3/b18-17+;;
InChIKeyBBFZKFDCRDZYQP-QIKYXUGXSA-N
XLogP7.24
TPSA83.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.75
LogP ≤ 57.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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tert-butyl N-methyl-N-[2-(methylamino)-2-pyridin-3-ylethyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[2-(methylamino)pentyl]carbamate;ethane;1-(4-indazol-2-ylphenyl)-2-methylprop-2-en-1-imine?
The IUPAC name of tert-butyl N-methyl-N-[2-(methylamino)pentyl]carbamate;ethane;1-(4-indazol-2-ylphenyl)-2-methylprop-2-en-1-imine (CID 145120052) is tert-butyl N-methyl-N-[2-(methylamino)pentyl]carbamate;ethane;1-(4-indazol-2-ylphenyl)-2-methylprop-2-en-1-imine.
What is the SMILES notation for tert-butyl N-methyl-N-[2-(methylamino)pentyl]carbamate;ethane;1-(4-indazol-2-ylphenyl)-2-methylprop-2-en-1-imine?
The canonical SMILES for tert-butyl N-methyl-N-[2-(methylamino)pentyl]carbamate;ethane;1-(4-indazol-2-ylphenyl)-2-methylprop-2-en-1-imine is CC.CCCC(CN(C)C(=O)OC(C)(C)C)NC.[H]/N=C(\C(=C)C)c1ccc(-n2cc3ccccc3n2)cc1.
What is the InChIKey of tert-butyl N-methyl-N-[2-(methylamino)pentyl]carbamate;ethane;1-(4-indazol-2-ylphenyl)-2-methylprop-2-en-1-imine?
The InChIKey is BBFZKFDCRDZYQP-QIKYXUGXSA-N. The full InChI is InChI=1S/C17H15N3.C12H26N2O2.C2H6/c1-12(2)17(18)13-7-9-15(10-8-13)20-11-14-5-3-4-6-16(14)19-20;1-7-8-10(13-5)9-14(6)11(15)16-12(2,3)4;1-2/h3-11,18H,1H2,2H3;10,13H,7-9H2,1-6H3;1-2H3/b18-17+;;.
What are the key properties of tert-butyl N-methyl-N-[2-(methylamino)pentyl]carbamate;ethane;1-(4-indazol-2-ylphenyl)-2-methylprop-2-en-1-imine?
tert-butyl N-methyl-N-[2-(methylamino)pentyl]carbamate;ethane;1-(4-indazol-2-ylphenyl)-2-methylprop-2-en-1-imine has a molecular weight of 521.75 g/mol, XLogP of 7.24, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[2-(methylamino)pentyl]carbamate;ethane;1-(4-indazol-2-ylphenyl)-2-methylprop-2-en-1-imine is sourced from PubChem (CID 145120052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).